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NCID-ZINC05080513

 MMsINC code: MMs02437170
Type: Ionized
Formula: C6H10N7+
SMILES:   [NH2+]=C(NC(Nc1nccnc1)=N)N
InChI:   InChI=1/C6H9N7/c7-5(8)13-6(9)12-4-3-10-1-2-11-4/h1-3H,(H6,7,8,9,11,12,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-94.4382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.195 g/mol  logS: 0.06518  SlogP: -2.51333  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.18154e-08  Sterimol/B1: 2.09745  Sterimol/B2: 2.09771  Sterimol/B3: 3.69993
  Sterimol/B4: 4.00284  Sterimol/L: 13.3384 
 
 Surface and Volume Properties
  Accessible surface: 380.076  Positive charged surface: 312.307  Negative charged surface: 67.7694  Volume: 164
  Hydrophobic surface: 139.216  Hydrophilic surface: 240.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02437168
NCID-ZINC05080513