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PUBCHEM-ZINC05420811

 MMsINC code: MMs03264008
Type: Neutral
Formula: C9H9N5
SMILES:   [nH]1ccnc1N=Nc1ccc(N)cc1
InChI:   InChI=1/C9H9N5/c10-7-1-3-8(4-2-7)13-14-9-11-5-6-12-9/h1-6H,10H2,(H,11,12)/b14-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.206 g/mol  logS: -2.20452  SlogP: 2.4073  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.68042e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0987  Sterimol/B3: 2.75424
  Sterimol/B4: 4.87576  Sterimol/L: 14.2026 
 
 Surface and Volume Properties
  Accessible surface: 403.018  Positive charged surface: 262.85  Negative charged surface: 140.168  Volume: 177.375
  Hydrophobic surface: 252.037  Hydrophilic surface: 150.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.