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PUBCHEM-ZINC03028415

 MMsINC code: MMs02982545
Type: Neutral
Formula: C11H11N3O2
SMILES:   O(C(=O)/C(=C\Nc1nc(ccc1)C)/C#N)C
InChI:   InChI=1/C11H11N3O2/c1-8-4-3-5-10(14-8)13-7-9(6-12)11(15)16-2/h3-5,7H,1-2H3,(H,13,14)/b9-7-

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Potential Energy
Epot(MMFF94)=43.8211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -1.61555  SlogP: 1.3824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118579  Sterimol/B1: 2.31155  Sterimol/B2: 2.52278  Sterimol/B3: 2.67257
  Sterimol/B4: 7.21854  Sterimol/L: 13.8828 
 
 Surface and Volume Properties
  Accessible surface: 452.391  Positive charged surface: 280.427  Negative charged surface: 171.964  Volume: 210.625
  Hydrophobic surface: 310.813  Hydrophilic surface: 141.578
 
 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.