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ENAMINE-ZINC06835543

 MMsINC code: MMs01701966
Type: Neutral
Formula: C17H13N3O3
SMILES:   O(c1cc(ccc1)\C=C(\C(=O)NC(=O)N)/C#N)c1ccccc1
InChI:   InChI=1/C17H13N3O3/c18-11-13(16(21)20-17(19)22)9-12-5-4-8-15(10-12)23-14-6-2-1-3-7-14/h1-10H,(H3,19,20,21,22)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.309 g/mol  logS: -4.54102  SlogP: 2.58078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595063  Sterimol/B1: 2.37556  Sterimol/B2: 3.146  Sterimol/B3: 4.73331
  Sterimol/B4: 8.0365  Sterimol/L: 15.2176 
 
 Surface and Volume Properties
  Accessible surface: 540.492  Positive charged surface: 300.15  Negative charged surface: 240.342  Volume: 285.125
  Hydrophobic surface: 335.437  Hydrophilic surface: 205.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.