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NCID-ZINC01598050

 MMsINC code: MMs02251757
Type: Tautomer
Formula: C8H13N5+2
SMILES:   [nH+]1c2ncnc([N+](C)(C)C)c2[nH]c1
InChI:   InChI=1/C8H12N5/c1-13(2,3)8-6-7(10-4-9-6)11-5-12-8/h4-5H,1-3H3,(H,9,10,11,12)/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.227 g/mol  logS: -1.55584  SlogP: -0.0313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160142  Sterimol/B1: 2.35722  Sterimol/B2: 2.73702  Sterimol/B3: 4.87513
  Sterimol/B4: 6.17754  Sterimol/L: 10.633 
 
 Surface and Volume Properties
  Accessible surface: 372.784  Positive charged surface: 345.558  Negative charged surface: 27.2251  Volume: 180.875
  Hydrophobic surface: 169.482  Hydrophilic surface: 203.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02251756
NCID-ZINC01598050