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APOLLO-ZINC00154249

 MMsINC code: MMs00044370
Type: Neutral
Formula: C15H10N2O2
SMILES:   OC(=O)c1ccccc1-c1nc2c(cc1)cncc2
InChI:   InChI=1/C15H10N2O2/c18-15(19)12-4-2-1-3-11(12)14-6-5-10-9-16-8-7-13(10)17-14/h1-9H,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.257 g/mol  logS: -3.07986  SlogP: 2.995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113337  Sterimol/B1: 2.4511  Sterimol/B2: 2.55764  Sterimol/B3: 4.21869
  Sterimol/B4: 6.43948  Sterimol/L: 13.4742 
 
 Surface and Volume Properties
  Accessible surface: 453.427  Positive charged surface: 286.185  Negative charged surface: 160.835  Volume: 234.75
  Hydrophobic surface: 346.962  Hydrophilic surface: 106.465
 
 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


MMs00044371
APOLLO-ZINC00154249