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MAYBRIDGE-ZINC00171092

 MMsINC code: MMs02146135
Type: Neutral
Formula: C13H10N4O2
SMILES:   o1nc2cc(NC(=O)Nc3ccccc3)ccc2n1
InChI:   InChI=1/C13H10N4O2/c18-13(14-9-4-2-1-3-5-9)15-10-6-7-11-12(8-10)17-19-16-11/h1-8H,(H2,14,15,18)

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Potential Energy
Epot(MMFF94)=92.3119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.249 g/mol  logS: -3.7067  SlogP: 2.8668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459256  Sterimol/B1: 2.73326  Sterimol/B2: 2.87885  Sterimol/B3: 3.38168
  Sterimol/B4: 4.42287  Sterimol/L: 15.4945 
 
 Surface and Volume Properties
  Accessible surface: 459.49  Positive charged surface: 251.541  Negative charged surface: 207.948  Volume: 225.875
  Hydrophobic surface: 296.142  Hydrophilic surface: 163.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.