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KEYORGANICS-ZINC01388075

 MMsINC code: MMs02097595
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)c1ccc(cc1)-c1[nH]ccn1
InChI:   InChI=1/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=31.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -2.64416  SlogP: 1.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.67325e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09951  Sterimol/B3: 2.44251
  Sterimol/B4: 4.84569  Sterimol/L: 13.1325 
 
 Surface and Volume Properties
  Accessible surface: 373.29  Positive charged surface: 224.53  Negative charged surface: 148.76  Volume: 174.5
  Hydrophobic surface: 222.354  Hydrophilic surface: 150.936
 
 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


MMs02097596
KEYORGANICS-ZINC01388075