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NCID-ZINC05386402

 MMsINC code: MMs02457658
Type: Neutral
Formula: C16H13N5O
SMILES:   O=C1NN=C(N=C1\C(=N/N)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H13N5O/c17-19-13(11-7-3-1-4-8-11)14-16(22)21-20-15(18-14)12-9-5-2-6-10-12/h1-10H,17H2,(H,21,22)/b19-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.314 g/mol  logS: -4.97991  SlogP: 1.282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293881  Sterimol/B1: 2.59688  Sterimol/B2: 3.22582  Sterimol/B3: 3.89956
  Sterimol/B4: 7.37607  Sterimol/L: 13.9705 
 
 Surface and Volume Properties
  Accessible surface: 509.87  Positive charged surface: 289.363  Negative charged surface: 220.507  Volume: 272.25
  Hydrophobic surface: 332.375  Hydrophilic surface: 177.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.