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CHEMBRIDGE-ZINC03902891

 MMsINC code: MMs00757219
Type: Neutral
Formula: C17H16N6O
SMILES:   O1CCN(CC1)c1ccc(cc1)\C=C(/C#N)\c1n[nH]c(N)c1C#N
InChI:   InChI=1/C17H16N6O/c18-10-13(16-15(11-19)17(20)22-21-16)9-12-1-3-14(4-2-12)23-5-7-24-8-6-23/h1-4,9H,5-8H2,(H3,20,21,22)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.356 g/mol  logS: -3.21004  SlogP: 1.76437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276156  Sterimol/B1: 3.06645  Sterimol/B2: 3.49094  Sterimol/B3: 4.14056
  Sterimol/B4: 4.84136  Sterimol/L: 17.9448 
 
 Surface and Volume Properties
  Accessible surface: 556.024  Positive charged surface: 364.549  Negative charged surface: 191.475  Volume: 302
  Hydrophobic surface: 305.59  Hydrophilic surface: 250.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.