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CHEMBLOCK-ZINC04624049

 MMsINC code: MMs00564204
Type: Neutral
Formula: C13H12N2O2
SMILES:   OC(=O)c1cccnc1Nc1ccc(cc1)C
InChI:   InChI=1/C13H12N2O2/c1-9-4-6-10(7-5-9)15-12-11(13(16)17)3-2-8-14-12/h2-8H,1H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.251 g/mol  logS: -2.50164  SlogP: 2.83182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127192  Sterimol/B1: 2.30621  Sterimol/B2: 2.55102  Sterimol/B3: 4.51798
  Sterimol/B4: 4.60732  Sterimol/L: 13.3061 
 
 Surface and Volume Properties
  Accessible surface: 441.991  Positive charged surface: 275.756  Negative charged surface: 166.235  Volume: 217.375
  Hydrophobic surface: 334.928  Hydrophilic surface: 107.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00564205
CHEMBLOCK-ZINC04624049