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PUBCHEM-ZINC05137989

 MMsINC code: MMs03210005
Type: Neutral
Formula: C11H13N3O2
SMILES:   Oc1ccc(NC(=O)C)cc1NCCC#N
InChI:   InChI=1/C11H13N3O2/c1-8(15)14-9-3-4-11(16)10(7-9)13-6-2-5-12/h3-4,7,13,16H,2,6H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -1.28813  SlogP: 1.67618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250542  Sterimol/B1: 2.44479  Sterimol/B2: 2.55213  Sterimol/B3: 3.69632
  Sterimol/B4: 6.81336  Sterimol/L: 13.9163 
 
 Surface and Volume Properties
  Accessible surface: 452.365  Positive charged surface: 292.352  Negative charged surface: 160.013  Volume: 212.25
  Hydrophobic surface: 257.855  Hydrophilic surface: 194.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.