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ASINEX-ZINC00337252

 MMsINC code: MMs00120460
Type: Neutral
Formula: C11H12N2O2
SMILES:   OC(=O)c1cc2nc([nH]c2cc1)C(C)C
InChI:   InChI=1/C11H12N2O2/c1-6(2)10-12-8-4-3-7(11(14)15)5-9(8)13-10/h3-6H,1-2H3,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -2.16981  SlogP: 2.3845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526361  Sterimol/B1: 2.11963  Sterimol/B2: 2.78094  Sterimol/B3: 4.48243
  Sterimol/B4: 4.98022  Sterimol/L: 13.8692 
 
 Surface and Volume Properties
  Accessible surface: 410.515  Positive charged surface: 252.07  Negative charged surface: 158.445  Volume: 195.25
  Hydrophobic surface: 237.318  Hydrophilic surface: 173.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00120461
ASINEX-ZINC00337252