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NCID-ZINC01611426

 MMsINC code: MMs02262075
Type: Neutral
Formula: C9H8N2O2
SMILES:   O(CC#N)c1cc(ccc1)C(=O)N
InChI:   InChI=1/C9H8N2O2/c10-4-5-13-8-3-1-2-7(6-8)9(11)12/h1-3,6H,5H2,(H2,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.175 g/mol  logS: -2.06475  SlogP: 0.687884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00927704  Sterimol/B1: 2.37415  Sterimol/B2: 2.37595  Sterimol/B3: 2.56393
  Sterimol/B4: 5.84959  Sterimol/L: 13.4178 
 
 Surface and Volume Properties
  Accessible surface: 368.202  Positive charged surface: 207.569  Negative charged surface: 160.633  Volume: 164.125
  Hydrophobic surface: 164.764  Hydrophilic surface: 203.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.