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NCID-ZINC01762896

 MMsINC code: MMs02368239
Type: Neutral
Formula: C6H4N6
SMILES:   [nH]1c2N=Cn3nnnc3-c2cc1
InChI:   InChI=1/C6H4N6/c1-2-7-5-4(1)6-9-10-11-12(6)3-8-5/h1-3,7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.14 g/mol  logS: -1.22633  SlogP: 0.1897  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.0026e-07  Sterimol/B1: 2.09733  Sterimol/B2: 2.09747  Sterimol/B3: 2.56109
  Sterimol/B4: 5.05142  Sterimol/L: 10.3044 
 
 Surface and Volume Properties
  Accessible surface: 311.048  Positive charged surface: 137.148  Negative charged surface: 139.998  Volume: 131.875
  Hydrophobic surface: 154.994  Hydrophilic surface: 156.054
 
 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.