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PUBCHEM-ZINC05902992

 MMsINC code: MMs03436924
Type: Neutral
Formula: C8H12N6
SMILES:   n1ccc(cc1)C\N=C(/N=C(N)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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.2824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.226 g/mol  logS: -0.85013  SlogP: -0.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203607  Sterimol/B1: 2.39934  Sterimol/B2: 4.05276  Sterimol/B3: 4.08804
  Sterimol/B4: 4.67456  Sterimol/L: 11.5763 
 
 Surface and Volume Properties
  Accessible surface: 402.682  Positive charged surface: 313.234  Negative charged surface: 89.4483  Volume: 185.5
  Hydrophobic surface: 175.384  Hydrophilic surface: 227.298
 
 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


MMs03436925
PUBCHEM-ZINC05902992