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PUBCHEM-ZINC06189722

 MMsINC code: MMs03590248
Type: Ionized
Formula: C7H11N6+
SMILES:   [NH2+]=C(N\C(=N/c1ncccc1)\N)N
InChI:   InChI=1/C7H10N6/c8-6(9)13-7(10)12-5-3-1-2-4-11-5/h1-4H,(H6,8,9,10,11,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-105.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.207 g/mol  logS: -1.19296  SlogP: -2.3088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022721  Sterimol/B1: 2.22665  Sterimol/B2: 2.62183  Sterimol/B3: 4.13855
  Sterimol/B4: 4.29744  Sterimol/L: 11.8761 
 
 Surface and Volume Properties
  Accessible surface: 380.044  Positive charged surface: 285.904  Negative charged surface: 94.14  Volume: 169.375
  Hydrophobic surface: 163.865  Hydrophilic surface: 216.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03590247
PUBCHEM-ZINC06189722