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IBS-ZINC02194984

 MMsINC code: MMs01798569
Type: Neutral
Formula: C8H12N4O
SMILES:   O=C1N=C(NNC(CC)=C)C=CN1
InChI:   InChI=1/C8H12N4O/c1-3-6(2)11-12-7-4-5-9-8(13)10-7/h4-5,11H,2-3H2,1H3,(H2,9,10,12,13)

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Potential Energy
Epot(MMFF94)=21.1758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.211 g/mol  logS: -0.97602  SlogP: 0.6397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0353006  Sterimol/B1: 2.17176  Sterimol/B2: 3.46539  Sterimol/B3: 3.50029
  Sterimol/B4: 4.94357  Sterimol/L: 12.324 
 
 Surface and Volume Properties
  Accessible surface: 394.866  Positive charged surface: 231.211  Negative charged surface: 163.656  Volume: 175.75
  Hydrophobic surface: 209.3  Hydrophilic surface: 185.566
 
 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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Ions/Tautomers related molecules: no related molecules available.