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PUBCHEM-ZINC05116315

 MMsINC code: MMs03204076
Type: Neutral
Formula: C7H7N3
SMILES:   [nH]1nnc2c1c(ccc2)C
InChI:   InChI=1/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.154 g/mol  logS: -1.31713  SlogP: 1.26632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298525  Sterimol/B1: 2.09914  Sterimol/B2: 2.51274  Sterimol/B3: 3.51207
  Sterimol/B4: 5.37341  Sterimol/L: 8.81793 
 
 Surface and Volume Properties
  Accessible surface: 300.654  Positive charged surface: 150.634  Negative charged surface: 150.02  Volume: 129.625
  Hydrophobic surface: 203.372  Hydrophilic surface: 97.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.