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PUBCHEM-ZINC04549177

 MMsINC code: MMs03132297
Type: Neutral
Formula: C17H16N4O
SMILES:   O=C(Cn1nc(nn1)-c1ccccc1)c1ccc(cc1)CC
InChI:   InChI=1/C17H16N4O/c1-2-13-8-10-14(11-9-13)16(22)12-21-19-17(18-20-21)15-6-4-3-5-7-15/h3-11H,2,12H2,1H3

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Potential Energy
Epot(MMFF94)=67.6946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.342 g/mol  logS: -5.00352  SlogP: 3.05177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378871  Sterimol/B1: 3.39886  Sterimol/B2: 3.75972  Sterimol/B3: 3.78008
  Sterimol/B4: 4.45508  Sterimol/L: 19.4986 
 
 Surface and Volume Properties
  Accessible surface: 563.798  Positive charged surface: 308.251  Negative charged surface: 255.548  Volume: 286.5
  Hydrophobic surface: 447.975  Hydrophilic surface: 115.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.