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PUBCHEM-ZINC05936581

 MMsINC code: MMs03453015
Type: Neutral
Formula: C11H9N5O2
SMILES:   O=C(Nc1nc(NC(=O)CC#N)ccc1)CC#N
InChI:   InChI=1/C11H9N5O2/c12-6-4-10(17)15-8-2-1-3-9(14-8)16-11(18)5-7-13/h1-3H,4-5H2,(H2,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=36.1734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.226 g/mol  logS: -1.67202  SlogP: 0.785968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173285  Sterimol/B1: 2.14715  Sterimol/B2: 2.56463  Sterimol/B3: 2.58325
  Sterimol/B4: 9.4398  Sterimol/L: 11.5653 
 
 Surface and Volume Properties
  Accessible surface: 463.013  Positive charged surface: 289.678  Negative charged surface: 173.335  Volume: 217.5
  Hydrophobic surface: 206.816  Hydrophilic surface: 256.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.