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ACROSORGANICS-ZINC00230381

 MMsINC code: MMs00006523
Type: Neutral
Formula: C6H6N4
SMILES:   n1nn(N)c2c1cccc2
InChI:   InChI=1/C6H6N4/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.142 g/mol  logS: -1.13659  SlogP: 0.1451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160071  Sterimol/B1: 2.15093  Sterimol/B2: 2.15566  Sterimol/B3: 3.62477
  Sterimol/B4: 4.02345  Sterimol/L: 9.7948 
 
 Surface and Volume Properties
  Accessible surface: 302.736  Positive charged surface: 150.19  Negative charged surface: 152.547  Volume: 122.125
  Hydrophobic surface: 166.758  Hydrophilic surface: 135.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.