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MAYBRIDGE-ZINC00111560

 MMsINC code: MMs02133555
Type: Neutral
Formula: C12H12N4O2
SMILES:   O=C(NNC(=O)Nc1ccccc1)c1[nH]ccc1
InChI:   InChI=1/C12H12N4O2/c17-11(10-7-4-8-13-10)15-16-12(18)14-9-5-2-1-3-6-9/h1-8,13H,(H,15,17)(H2,14,16,18)

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Potential Energy
Epot(MMFF94)=52.4837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -2.07672  SlogP: 1.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150733  Sterimol/B1: 2.57203  Sterimol/B2: 2.81551  Sterimol/B3: 3.53175
  Sterimol/B4: 4.90367  Sterimol/L: 16.0414 
 
 Surface and Volume Properties
  Accessible surface: 467.697  Positive charged surface: 248.755  Negative charged surface: 218.942  Volume: 224.75
  Hydrophobic surface: 294.568  Hydrophilic surface: 173.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.