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CHEMDIV-ZINC06750292

 MMsINC code: MMs01013074
Type: Neutral
Formula: C14H11N3O2
SMILES:   OC(=O)c1ccc(-n2c3ncccc3nc2C)cc1
InChI:   InChI=1/C14H11N3O2/c1-9-16-12-3-2-8-15-13(12)17(9)11-6-4-10(5-7-11)14(18)19/h2-8H,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.261 g/mol  logS: -3.46306  SlogP: 2.42712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740053  Sterimol/B1: 2.1508  Sterimol/B2: 2.71412  Sterimol/B3: 3.90219
  Sterimol/B4: 7.87749  Sterimol/L: 14.2054 
 
 Surface and Volume Properties
  Accessible surface: 463.584  Positive charged surface: 280.646  Negative charged surface: 182.938  Volume: 234.5
  Hydrophobic surface: 332.61  Hydrophilic surface: 130.974
 
 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


MMs01013075
CHEMDIV-ZINC06750292