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NCID-ZINC05459596

 MMsINC code: MMs02463593
Type: Neutral
Formula: C20H22N6O7
SMILES:   O1C(CNC(=O)CNC(OCc2ccccc2)=O)C(O)C(O)C1n1c2N=CNC(=O)c2nc1
InChI:   InChI=1/C20H22N6O7/c27-13(7-22-20(31)32-8-11-4-2-1-3-5-11)21-6-12-15(28)16(29)19(33-12)26-10-25-14-17(26)23-9-24-18(14)30/h1-5,9-10,12,15-16,19,28-29H,6-8H2,(H,21,27)(H,22,31)(H,23,24,30)/t12-,15-,16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.431 g/mol  logS: -3.00713  SlogP: -0.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287667  Sterimol/B1: 3.60952  Sterimol/B2: 3.71102  Sterimol/B3: 3.79745
  Sterimol/B4: 5.29812  Sterimol/L: 24.2348 
 
 Surface and Volume Properties
  Accessible surface: 748.762  Positive charged surface: 501.29  Negative charged surface: 247.472  Volume: 393.5
  Hydrophobic surface: 402.931  Hydrophilic surface: 345.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.