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NCID-ZINC01718409

 MMsINC code: MMs02343778
Type: Neutral
Formula: C6H6N4
SMILES:   n1c2n(ncc2cnc1)C
InChI:   InChI=1/C6H6N4/c1-10-6-5(3-9-10)2-7-4-8-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.142 g/mol  logS: -1.22897  SlogP: 0.7225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248797  Sterimol/B1: 2.09802  Sterimol/B2: 2.51305  Sterimol/B3: 3.72852
  Sterimol/B4: 5.01429  Sterimol/L: 9.29246 
 
 Surface and Volume Properties
  Accessible surface: 301.691  Positive charged surface: 249.328  Negative charged surface: 46.8029  Volume: 127.125
  Hydrophobic surface: 220.673  Hydrophilic surface: 81.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.