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PUBCHEM-ZINC05648054

 MMsINC code: MMs03334759
Type: Neutral
Formula: C24H17N3O2
SMILES:   OC=1N(c2c(cccc2)C(=O)C=1c1nn(cc1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H17N3O2/c28-23-19-13-7-8-14-21(19)27(18-11-5-2-6-12-18)24(29)22(23)20-15-16-26(25-20)17-9-3-1-4-10-17/h1-16,29H

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Potential Energy
Epot(MMFF94)=115.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.419 g/mol  logS: -5.91008  SlogP: 5.1335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0750928  Sterimol/B1: 2.95552  Sterimol/B2: 4.83311  Sterimol/B3: 4.92114
  Sterimol/B4: 7.01747  Sterimol/L: 16.9661 
 
 Surface and Volume Properties
  Accessible surface: 642.316  Positive charged surface: 336.16  Negative charged surface: 306.155  Volume: 363.75
  Hydrophobic surface: 556.387  Hydrophilic surface: 85.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.