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PUBCHEM-ZINC05161782

 MMsINC code: MMs03217241
Type: Neutral
Formula: C8H12N4
SMILES:   Nc1cc(ccc1)CN=C(N)N
InChI:   InChI=1/C8H12N4/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5,9H2,(H4,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.22908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.212 g/mol  logS: -1.39986  SlogP: 0.3086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126311  Sterimol/B1: 2.72475  Sterimol/B2: 3.19361  Sterimol/B3: 3.41131
  Sterimol/B4: 5.72272  Sterimol/L: 11.1148 
 
 Surface and Volume Properties
  Accessible surface: 374.899  Positive charged surface: 269.135  Negative charged surface: 105.764  Volume: 165.125
  Hydrophobic surface: 166.146  Hydrophilic surface: 208.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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


MMs03217242
PUBCHEM-ZINC05161782