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CHEMBLOCK-ZINC00051450

 MMsINC code: MMs00489250
Type: Tautomer
Formula: C6H7N6-
SMILES:   n1n(c(cc1C)C)-c1nnn[n-]1
InChI:   InChI=1/C6H7N6/c1-4-3-5(2)12(9-4)6-7-10-11-8-6/h3H,1-2H3/q-1

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Potential Energy
Epot(MMFF94)=41.0664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.164 g/mol  logS: -0.74228  SlogP: -0.36866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310447  Sterimol/B1: 2.38008  Sterimol/B2: 2.38701  Sterimol/B3: 3.63789
  Sterimol/B4: 5.34176  Sterimol/L: 11.1837 
 
 Surface and Volume Properties
  Accessible surface: 340.189  Positive charged surface: 155.035  Negative charged surface: 185.154  Volume: 146.125
  Hydrophobic surface: 199.572  Hydrophilic surface: 140.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs00489249
CHEMBLOCK-ZINC00051450