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ENAMINE-ZINC03190882

 MMsINC code: MMs01301110
Type: Neutral
Formula: C8H8N4
SMILES:   n1nn(N)cc1-c1ccccc1
InChI:   InChI=1/C8H8N4/c9-12-6-8(10-11-12)7-4-2-1-3-5-7/h1-6H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.18 g/mol  logS: -1.71629  SlogP: 0.6589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00702728  Sterimol/B1: 2.1543  Sterimol/B2: 2.16069  Sterimol/B3: 3.5693
  Sterimol/B4: 4.00505  Sterimol/L: 12.1623 
 
 Surface and Volume Properties
  Accessible surface: 353.115  Positive charged surface: 178.625  Negative charged surface: 174.49  Volume: 152.5
  Hydrophobic surface: 212.942  Hydrophilic surface: 140.173
 
 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.