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MAYBRIDGE-ZINC00170813

 MMsINC code: MMs02146021
Type: Neutral
Formula: C16H14N4O
SMILES:   O=C(Nc1ccccc1)Nc1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C16H14N4O/c21-16(17-13-9-5-2-6-10-13)18-15-11-14(19-20-15)12-7-3-1-4-8-12/h1-11H,(H3,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=71.3389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.315 g/mol  logS: -4.39453  SlogP: 3.7207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129715  Sterimol/B1: 2.49597  Sterimol/B2: 2.90359  Sterimol/B3: 3.00426
  Sterimol/B4: 7.13897  Sterimol/L: 16.8748 
 
 Surface and Volume Properties
  Accessible surface: 529.719  Positive charged surface: 296.575  Negative charged surface: 233.144  Volume: 267.625
  Hydrophobic surface: 406.453  Hydrophilic surface: 123.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.