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OAKWOOD-ZINC04294541

 MMsINC code: MMs02552184
Type: Neutral
Formula: C15H13N3O2
SMILES:   OC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1
InChI:   InChI=1/C15H13N3O2/c1-9-8-12(15(19)20)13-10(2)17-18(14(13)16-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.288 g/mol  logS: -3.96057  SlogP: 2.73554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360228  Sterimol/B1: 1.969  Sterimol/B2: 2.53782  Sterimol/B3: 3.04444
  Sterimol/B4: 9.13394  Sterimol/L: 14.541 
 
 Surface and Volume Properties
  Accessible surface: 483.781  Positive charged surface: 281.168  Negative charged surface: 196.676  Volume: 250.75
  Hydrophobic surface: 390.392  Hydrophilic surface: 93.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02552185
OAKWOOD-ZINC04294541