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OAKWOOD-ZINC04294283

 MMsINC code: MMs02551839
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)c1cc(ccc1)-c1cn[nH]c1
InChI:   InChI=1/C10H8N2O2/c13-10(14)8-3-1-2-7(4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=39.5763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -2.2167  SlogP: 1.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.04983e-06  Sterimol/B1: 2.0989  Sterimol/B2: 2.10112  Sterimol/B3: 2.54857
  Sterimol/B4: 6.14183  Sterimol/L: 12.6192 
 
 Surface and Volume Properties
  Accessible surface: 371.919  Positive charged surface: 203.906  Negative charged surface: 168.013  Volume: 175.125
  Hydrophobic surface: 188.207  Hydrophilic surface: 183.712
 
 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


MMs02551840
OAKWOOD-ZINC04294283