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NCID-ZINC01607231

 MMsINC code: MMs02259052
Type: Tautomer
Formula: C7H14N5+
SMILES:   [NH3+]CCNc1nc(nc(c1)C)N
InChI:   InChI=1/C7H13N5/c1-5-4-6(10-3-2-8)12-7(9)11-5/h4H,2-3,8H2,1H3,(H3,9,10,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-13.0754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.224 g/mol  logS: -0.69844  SlogP: -0.97898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257371  Sterimol/B1: 2.03836  Sterimol/B2: 2.37648  Sterimol/B3: 2.37712
  Sterimol/B4: 6.94905  Sterimol/L: 12.3808 
 
 Surface and Volume Properties
  Accessible surface: 398.823  Positive charged surface: 329.38  Negative charged surface: 69.4436  Volume: 173.625
  Hydrophobic surface: 178.894  Hydrophilic surface: 219.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02259051
NCID-ZINC01607231