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ENAMINE-ZINC03166396

 MMsINC code: MMs01292773
Type: Neutral
Formula: C16H15N3O
SMILES:   O(CC)c1ccc(\N=C/2\N=C(N)c3c\2cccc3)cc1
InChI:   InChI=1/C16H15N3O/c1-2-20-12-9-7-11(8-10-12)18-16-14-6-4-3-5-13(14)15(17)19-16/h3-10H,2H2,1H3,(H2,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.316 g/mol  logS: -4.5377  SlogP: 2.8825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500026  Sterimol/B1: 3.02091  Sterimol/B2: 3.93957  Sterimol/B3: 4.3716
  Sterimol/B4: 4.88376  Sterimol/L: 15.8813 
 
 Surface and Volume Properties
  Accessible surface: 504.912  Positive charged surface: 323.199  Negative charged surface: 181.713  Volume: 261.5
  Hydrophobic surface: 357.492  Hydrophilic surface: 147.42
 
 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.