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LOPAC-ZINC03874450

 MMsINC code: MMs02126027
Type: Neutral
Formula: C19H22N6O4
SMILES:   O1C(C(=O)NCC)C(O)C(O)C1n1c2ncnc(NCc3ccccc3)c2nc1
InChI:   InChI=1/C19H22N6O4/c1-2-20-18(28)15-13(26)14(27)19(29-15)25-10-24-12-16(22-9-23-17(12)25)21-8-11-6-4-3-5-7-11/h3-7,9-10,13-15,19,26-27H,2,8H2,1H3,(H,20,28)(H,21,22,23)/t13-,14-,15+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.423 g/mol  logS: -3.50848  SlogP: 0.5556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460412  Sterimol/B1: 2.3576  Sterimol/B2: 3.25398  Sterimol/B3: 4.01851
  Sterimol/B4: 8.7189  Sterimol/L: 19.6376 
 
 Surface and Volume Properties
  Accessible surface: 671.245  Positive charged surface: 470.958  Negative charged surface: 200.287  Volume: 363.5
  Hydrophobic surface: 423.435  Hydrophilic surface: 247.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.