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CHEMBRIDGE-ZINC02876711

 MMsINC code: MMs00732133
Type: Neutral
Formula: C16H17N3O
SMILES:   O=C(N1CCCCC1)c1cnc(nc1)-c1ccccc1
InChI:   InChI=1/C16H17N3O/c20-16(19-9-5-2-6-10-19)14-11-17-15(18-12-14)13-7-3-1-4-8-13/h1,3-4,7-8,11-12H,2,5-6,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.332 g/mol  logS: -3.76769  SlogP: 2.7697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501964  Sterimol/B1: 3.16178  Sterimol/B2: 3.29639  Sterimol/B3: 3.45781
  Sterimol/B4: 4.88922  Sterimol/L: 16.3917 
 
 Surface and Volume Properties
  Accessible surface: 503.526  Positive charged surface: 349.201  Negative charged surface: 149.618  Volume: 266.25
  Hydrophobic surface: 448.559  Hydrophilic surface: 54.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.