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NIH-ZINC00428040

 MMsINC code: MMs02521491
Type: Neutral
Formula: C14H10N4O
SMILES:   O=C(Nc1cccnc1)c1nc2c(nc1)cccc2
InChI:   InChI=1/C14H10N4O/c19-14(17-10-4-3-7-15-8-10)13-9-16-11-5-1-2-6-12(11)18-13/h1-9H,(H,17,19)

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Potential Energy
Epot(MMFF94)=100.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.261 g/mol  logS: -1.54885  SlogP: 2.2771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00918327  Sterimol/B1: 2.54343  Sterimol/B2: 2.61011  Sterimol/B3: 3.67451
  Sterimol/B4: 4.6624  Sterimol/L: 16.1515 
 
 Surface and Volume Properties
  Accessible surface: 463.847  Positive charged surface: 304.558  Negative charged surface: 159.289  Volume: 233.25
  Hydrophobic surface: 366.702  Hydrophilic surface: 97.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.