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CHEMBRIDGE-ZINC02810378

 MMsINC code: MMs00716937
Type: Neutral
Formula: C14H17N3O3
SMILES:   O(C(=O)c1ccc(NC(=O)CN(CCC#N)C)cc1)C
InChI:   InChI=1/C14H17N3O3/c1-17(9-3-8-15)10-13(18)16-12-6-4-11(5-7-12)14(19)20-2/h4-7H,3,9-10H2,1-2H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -2.12588  SlogP: 1.25718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328264  Sterimol/B1: 2.00526  Sterimol/B2: 3.72009  Sterimol/B3: 4.42836
  Sterimol/B4: 4.95655  Sterimol/L: 19.1387 
 
 Surface and Volume Properties
  Accessible surface: 544.854  Positive charged surface: 388.915  Negative charged surface: 155.939  Volume: 267.75
  Hydrophobic surface: 380.905  Hydrophilic surface: 163.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.