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PUBCHEM-ZINC01444914

 MMsINC code: MMs02806302
Type: Ionized
Formula: C7H11N5+2
SMILES:   [NH2+]=C(N)c1ccncc1C(=[NH2+])N
InChI:   InChI=1/C7H9N5/c8-6(9)4-1-2-12-3-5(4)7(10)11/h1-3H,(H3,8,9)(H3,10,11)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.2 g/mol  logS: -0.98372  SlogP: -3.9896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283306  Sterimol/B1: 3.17505  Sterimol/B2: 3.50117  Sterimol/B3: 4.13077
  Sterimol/B4: 5.04248  Sterimol/L: 9.63119 
 
 Surface and Volume Properties
  Accessible surface: 360.137  Positive charged surface: 298.744  Negative charged surface: 61.3929  Volume: 160.875
  Hydrophobic surface: 118.895  Hydrophilic surface: 241.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:


MMs02806301
PUBCHEM-ZINC01444914