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PUBCHEM-ZINC00401686

 MMsINC code: MMs02675868
Type: Neutral
Formula: C7H6N4O
SMILES:   O=C(Nc1ccccc1)N1N=N1
InChI:   InChI=1/C7H6N4O/c12-7(11-9-10-11)8-6-4-2-1-3-5-6/h1-5H,(H,8,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.152 g/mol  logS: -1.7343  SlogP: 1.8163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157847  Sterimol/B1: 2.35462  Sterimol/B2: 2.58484  Sterimol/B3: 3.53316
  Sterimol/B4: 4.09211  Sterimol/L: 12.0726 
 
 Surface and Volume Properties
  Accessible surface: 340.246  Positive charged surface: 140.413  Negative charged surface: 199.832  Volume: 143.375
  Hydrophobic surface: 279.022  Hydrophilic surface: 61.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.