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PUBCHEM-ZINC06578421

 MMsINC code: MMs03806022
Type: Neutral
Formula: C7H9N5O2
SMILES:   ON(O)\N=C(/N=Nc1ccccc1)\N
InChI:   InChI=1/C7H9N5O2/c8-7(11-12(13)14)10-9-6-4-2-1-3-5-6/h1-5,13-14H,(H2,8,11)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.182 g/mol  logS: -1.57581  SlogP: 1.0804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00161505  Sterimol/B1: 2.13179  Sterimol/B2: 2.20223  Sterimol/B3: 3.82046
  Sterimol/B4: 3.86119  Sterimol/L: 13.7843 
 
 Surface and Volume Properties
  Accessible surface: 405.48  Positive charged surface: 228.354  Negative charged surface: 177.126  Volume: 171.125
  Hydrophobic surface: 219.443  Hydrophilic surface: 186.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.