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PUBCHEM-ZINC05706142

 MMsINC code: MMs03354745
Type: Neutral
Formula: C16H14N4O2
SMILES:   Oc1ccccc1-c1n[nH]c(c1)C(=O)NCc1ccncc1
InChI:   InChI=1/C16H14N4O2/c21-15-4-2-1-3-12(15)13-9-14(20-19-13)16(22)18-10-11-5-7-17-8-6-11/h1-9,21H,10H2,(H,18,22)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.314 g/mol  logS: -2.66296  SlogP: 2.3737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336989  Sterimol/B1: 3.04516  Sterimol/B2: 3.61736  Sterimol/B3: 3.64197
  Sterimol/B4: 5.402  Sterimol/L: 17.7936 
 
 Surface and Volume Properties
  Accessible surface: 544.367  Positive charged surface: 344.921  Negative charged surface: 199.446  Volume: 275.75
  Hydrophobic surface: 380.028  Hydrophilic surface: 164.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.