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MAYBRIDGE-ZINC00165575

 MMsINC code: MMs02145023
Type: Neutral
Formula: C16H13N3O
SMILES:   O=C(Nc1[nH]nc(c1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H13N3O/c20-16(13-9-5-2-6-10-13)17-15-11-14(18-19-15)12-7-3-1-4-8-12/h1-11H,(H2,17,18,19,20)

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Potential Energy
Epot(MMFF94)=80.3656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.3 g/mol  logS: -4.49735  SlogP: 3.329  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.52822e-07  Sterimol/B1: 2.09944  Sterimol/B2: 2.09946  Sterimol/B3: 3.28023
  Sterimol/B4: 5.83335  Sterimol/L: 17.0405 
 
 Surface and Volume Properties
  Accessible surface: 505.075  Positive charged surface: 261.191  Negative charged surface: 243.885  Volume: 257.875
  Hydrophobic surface: 405.522  Hydrophilic surface: 99.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.