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NCID-ZINC00333062

 MMsINC code: MMs02214114
Type: Neutral
Formula: C6H6N4
SMILES:   n1n(nc2c1cccc2)N
InChI:   InChI=1/C6H6N4/c7-10-8-5-3-1-2-4-6(5)9-10/h1-4H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.77056 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: 0.01295  Sterimol/B1: 2.14452  Sterimol/B2: 2.14497  Sterimol/B3: 3.32969
  Sterimol/B4: 4.61707  Sterimol/L: 10.2379 
 
 Surface and Volume Properties
  Accessible surface: 305.636  Positive charged surface: 168.206  Negative charged surface: 137.43  Volume: 122.5
  Hydrophobic surface: 164.536  Hydrophilic surface: 141.1
 
 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.