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PUBCHEM-ZINC05902992

 MMsINC code: MMs03436925
Type: Ionized
Formula: C8H13N6+
SMILES:   [NH2+]=C(N\C(=N/Cc1ccncc1)\N)N
InChI:   InChI=1/C8H12N6/c9-7(10)14-8(11)13-5-6-1-3-12-4-2-6/h1-4H,5H2,(H6,9,10,11,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-81.1003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.234 g/mol  logS: -0.82574  SlogP: -2.1739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184446  Sterimol/B1: 2.4895  Sterimol/B2: 3.08346  Sterimol/B3: 4.93796
  Sterimol/B4: 5.10231  Sterimol/L: 11.7939 
 
 Surface and Volume Properties
  Accessible surface: 416.244  Positive charged surface: 329.691  Negative charged surface: 86.5524  Volume: 187
  Hydrophobic surface: 178.985  Hydrophilic surface: 237.259
 
 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:


MMs03436924
PUBCHEM-ZINC05902992