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PUBCHEM-ZINC00390176

 MMsINC code: MMs02671594
Type: Neutral
Formula: C17H11N3O
SMILES:   O=C(c1cc2c(cc1)cccc2)c1n2C=CC=Nc2nc1
InChI:   InChI=1/C17H11N3O/c21-16(15-11-19-17-18-8-3-9-20(15)17)14-7-6-12-4-1-2-5-13(12)10-14/h1-11H

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Potential Energy
Epot(MMFF94)=89.6838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.295 g/mol  logS: -5.16671  SlogP: 3.4539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132989  Sterimol/B1: 2.64862  Sterimol/B2: 2.67988  Sterimol/B3: 3.86527
  Sterimol/B4: 4.31522  Sterimol/L: 16.539 
 
 Surface and Volume Properties
  Accessible surface: 478.189  Positive charged surface: 261.126  Negative charged surface: 206.98  Volume: 258.25
  Hydrophobic surface: 362.859  Hydrophilic surface: 115.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.