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IBS-ZINC04813128

 MMsINC code: MMs01896919
Type: Neutral
Formula: C15H11N3O
SMILES:   O=C1N=C(NN=C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H11N3O/c19-15-13(11-7-3-1-4-8-11)17-18-14(16-15)12-9-5-2-6-10-12/h1-10H,(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.273 g/mol  logS: -4.46787  SlogP: 1.9673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00677067  Sterimol/B1: 2.44284  Sterimol/B2: 2.45514  Sterimol/B3: 3.5217
  Sterimol/B4: 4.16712  Sterimol/L: 16.3026 
 
 Surface and Volume Properties
  Accessible surface: 468.924  Positive charged surface: 243.199  Negative charged surface: 225.726  Volume: 237.625
  Hydrophobic surface: 369.93  Hydrophilic surface: 98.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.