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NCID-ZINC04984599

 MMsINC code: MMs02424444
Type: Neutral
Formula: C7H7N5
SMILES:   N\1=NNc2c(cccc2)/C/1=N\N
InChI:   InChI=1/C7H7N5/c8-9-7-5-3-1-2-4-6(5)10-12-11-7/h1-4H,8H2,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.168 g/mol  logS: -1.84151  SlogP: 1.0996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00320674  Sterimol/B1: 2.15556  Sterimol/B2: 2.17286  Sterimol/B3: 2.48431
  Sterimol/B4: 5.92517  Sterimol/L: 11.0009 
 
 Surface and Volume Properties
  Accessible surface: 335.187  Positive charged surface: 180.249  Negative charged surface: 154.937  Volume: 146.375
  Hydrophobic surface: 196.603  Hydrophilic surface: 138.584
 
 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.