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CHEMSTAR-ZINC04505783

 MMsINC code: MMs01113166
Type: Neutral
Formula: C17H15N3O
SMILES:   O=C(NN)c1[nH]c(cc1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H15N3O/c18-20-17(21)16-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-11,19H,18H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.327 g/mol  logS: -5.03463  SlogP: 2.9522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339939  Sterimol/B1: 2.72659  Sterimol/B2: 3.0615  Sterimol/B3: 3.10149
  Sterimol/B4: 8.75811  Sterimol/L: 15.2481 
 
 Surface and Volume Properties
  Accessible surface: 519.266  Positive charged surface: 288.243  Negative charged surface: 231.023  Volume: 274
  Hydrophobic surface: 383.017  Hydrophilic surface: 136.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.