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PUBCHEM-ZINC05162594

 MMsINC code: MMs03218090
Type: Neutral
Formula: C22H22N6O3
SMILES:   O1C(CO)C(O)CC1n1c2ncnc(N)c2nc1Nc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H22N6O3/c23-20-19-21(25-12-24-20)28(18-10-16(30)17(11-29)31-18)22(27-19)26-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,12,16-18,29-30H,10-11H2,(H,26,27)(H2,23,24,25)/t16-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.457 g/mol  logS: -6.01543  SlogP: 2.5553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043486  Sterimol/B1: 3.98457  Sterimol/B2: 4.01063  Sterimol/B3: 4.26649
  Sterimol/B4: 6.88763  Sterimol/L: 19.8433 
 
 Surface and Volume Properties
  Accessible surface: 682.397  Positive charged surface: 453.738  Negative charged surface: 219.775  Volume: 386.125
  Hydrophobic surface: 422.676  Hydrophilic surface: 259.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.