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IBS-ZINC03883098

 MMsINC code: MMs01872132
Type: Neutral
Formula: C12H10N2O2
SMILES:   OC(=O)c1n[nH]c-2c1CCc1c-2cccc1
InChI:   InChI=1/C12H10N2O2/c15-12(16)11-9-6-5-7-3-1-2-4-8(7)10(9)13-14-11/h1-4H,5-6H2,(H,13,14)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.224 g/mol  logS: -2.87077  SlogP: 1.87344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023551  Sterimol/B1: 2.784  Sterimol/B2: 3.02859  Sterimol/B3: 4.08652
  Sterimol/B4: 4.43986  Sterimol/L: 13.3897 
 
 Surface and Volume Properties
  Accessible surface: 401.135  Positive charged surface: 238.471  Negative charged surface: 162.664  Volume: 195
  Hydrophobic surface: 236.418  Hydrophilic surface: 164.717
 
 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


MMs01872133
IBS-ZINC03883098