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PUBCHEM-ZINC06189722

 MMsINC code: MMs03590247
Type: Neutral
Formula: C7H10N6
SMILES:   n1ccccc1\N=C(/N=C(N)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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.6471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.199 g/mol  logS: -1.21735  SlogP: -0.6988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134669  Sterimol/B1: 2.96979  Sterimol/B2: 3.21007  Sterimol/B3: 3.62646
  Sterimol/B4: 4.9076  Sterimol/L: 10.3494 
 
 Surface and Volume Properties
  Accessible surface: 370.142  Positive charged surface: 269.616  Negative charged surface: 100.526  Volume: 165.625
  Hydrophobic surface: 160.116  Hydrophilic surface: 210.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03590248
PUBCHEM-ZINC06189722