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CHEMBLOCK-ZINC04784270

 MMsINC code: MMs00579749
Type: Ionized
Formula: C7H9N6O-
SMILES:   O=C1N(NC(C)=C1CC)c1nnn[n-]1
InChI:   InChI=1/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h3H2,1-2H3,(H2,8,9,10,11,12,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.19 g/mol  logS: -1.01472  SlogP: -0.636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629304  Sterimol/B1: 2.33433  Sterimol/B2: 2.50693  Sterimol/B3: 3.54706
  Sterimol/B4: 5.97673  Sterimol/L: 12.147 
 
 Surface and Volume Properties
  Accessible surface: 378.686  Positive charged surface: 179.552  Negative charged surface: 199.134  Volume: 170
  Hydrophobic surface: 173.158  Hydrophilic surface: 205.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00579748
CHEMBLOCK-ZINC04784270