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IFLAB-ZINC02456135

 MMsINC code: MMs01989463
Type: Neutral
Formula: C11H10N2O2
SMILES:   OC(=O)c1cc(nc2c1cc(N)cc2)C
InChI:   InChI=1/C11H10N2O2/c1-6-4-9(11(14)15)8-5-7(12)2-3-10(8)13-6/h2-5H,12H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.213 g/mol  logS: -1.97709  SlogP: 1.82362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00935702  Sterimol/B1: 2.1056  Sterimol/B2: 2.51269  Sterimol/B3: 3.23908
  Sterimol/B4: 7.05089  Sterimol/L: 11.8069 
 
 Surface and Volume Properties
  Accessible surface: 392.416  Positive charged surface: 242.084  Negative charged surface: 145.289  Volume: 189.125
  Hydrophobic surface: 225.614  Hydrophilic surface: 166.802
 
 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


MMs01989464
IFLAB-ZINC02456135