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IBS-ZINC04837132

 MMsINC code: MMs01900229
Type: Tautomer
Formula: C9H12N4
SMILES:   N(/NC(N)=N)=C(\C)/c1ccccc1
InChI:   InChI=1/C9H12N4/c1-7(12-13-9(10)11)8-5-3-2-4-6-8/h2-6H,1H3,(H4,10,11,13)/b12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.223 g/mol  logS: -2.22438  SlogP: 0.89367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00702734  Sterimol/B1: 2.01676  Sterimol/B2: 2.10365  Sterimol/B3: 2.51224
  Sterimol/B4: 6.29462  Sterimol/L: 13.2029 
 
 Surface and Volume Properties
  Accessible surface: 392.233  Positive charged surface: 235.742  Negative charged surface: 156.491  Volume: 179.5
  Hydrophobic surface: 241.042  Hydrophilic surface: 151.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01900228
IBS-ZINC04837132