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NCID-ZINC01695846

MMsINC code: MMs02326692

Type: Neutral
Formula: C7H9N5O
SMILES:   O=C(NNC(N)=N)c1ccncc1
InChI:   InChI=1/C7H9N5O/c8-7(9)12-11-6(13)5-1-3-10-4-2-5/h1-4H,(H,11,13)(H4,8,9,12)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.183 g/mol  logS: -0.70533  SlogP: -0.79053  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.28648e-07  Sterimol/B1: 2.09822  Sterimol/B2: 2.103  Sterimol/B3: 3.78016
  Sterimol/B4: 4.11577  Sterimol/L: 12.8874 
 
 Surface and Volume Properties
  Accessible surface: 364.268  Positive charged surface: 243.147  Negative charged surface: 121.121  Volume: 163.25
  Hydrophobic surface: 161.359  Hydrophilic surface: 202.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.