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NANOSIN-ZINC00192149

 MMsINC code: MMs02190526
Type: Neutral
Formula: C11H8N2O2
SMILES:   OC(=O)c1cnc(nc1)-c1ccccc1
InChI:   InChI=1/C11H8N2O2/c14-11(15)9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-7H,(H,14,15)

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Potential Energy
Epot(MMFF94)=36.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.197 g/mol  logS: -2.9428  SlogP: 1.8418  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.79391e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09933  Sterimol/B3: 3.61143
  Sterimol/B4: 3.87081  Sterimol/L: 13.9511 
 
 Surface and Volume Properties
  Accessible surface: 396.404  Positive charged surface: 240.404  Negative charged surface: 150.465  Volume: 187.75
  Hydrophobic surface: 278.146  Hydrophilic surface: 118.258
 
 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


MMs02190527
NANOSIN-ZINC00192149