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PUBCHEM-ZINC06414971

 MMsINC code: MMs03716326
Type: Neutral
Formula: C9H5N6O-
SMILES:   O\C(=N\c1nnn[n-]1)\c1ccc(cc1)C#N
InChI:   InChI=1/C9H5N6O/c10-5-6-1-3-7(4-2-6)8(16)11-9-12-14-15-13-9/h1-4H,(H-,11,12,13,14,15,16)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.18 g/mol  logS: -2.20055  SlogP: 0.336784  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.27718e-09  Sterimol/B1: 2.09713  Sterimol/B2: 2.09772  Sterimol/B3: 2.65588
  Sterimol/B4: 4.89611  Sterimol/L: 14.9943 
 
 Surface and Volume Properties
  Accessible surface: 396.752  Positive charged surface: 149.825  Negative charged surface: 246.927  Volume: 181.5
  Hydrophobic surface: 145.781  Hydrophilic surface: 250.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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.