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PUBCHEM-ZINC05855485

 MMsINC code: MMs03419368
Type: Neutral
Formula: C17H15N3O2
SMILES:   O=C1N(c2c(N(c3ncccc13)C(=O)C)cccc2)CC=C
InChI:   InChI=1/C17H15N3O2/c1-3-11-19-14-8-4-5-9-15(14)20(12(2)21)16-13(17(19)22)7-6-10-18-16/h3-10H,1,11H2,2H3

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Potential Energy
Epot(MMFF94)=130.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -3.08005  SlogP: 2.9124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240074  Sterimol/B1: 2.24008  Sterimol/B2: 5.37702  Sterimol/B3: 5.50281
  Sterimol/B4: 5.65754  Sterimol/L: 12.3077 
 
 Surface and Volume Properties
  Accessible surface: 504.889  Positive charged surface: 291.199  Negative charged surface: 213.69  Volume: 278.375
  Hydrophobic surface: 389.525  Hydrophilic surface: 115.364
 
 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.