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ENAMINE-ZINC07007742

 MMsINC code: MMs01720318
Type: Neutral
Formula: C18H15N3O3
SMILES:   o1nc(-c2ccccc2)c(C(=O)NNC(=O)c2ccccc2)c1C
InChI:   InChI=1/C18H15N3O3/c1-12-15(16(21-24-12)13-8-4-2-5-9-13)18(23)20-19-17(22)14-10-6-3-7-11-14/h2-11H,1H3,(H,19,22)(H,20,23)

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Potential Energy
Epot(MMFF94)=98.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.336 g/mol  logS: -4.93832  SlogP: 2.72482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700004  Sterimol/B1: 2.26529  Sterimol/B2: 3.89238  Sterimol/B3: 3.90053
  Sterimol/B4: 10.2517  Sterimol/L: 15.7403 
 
 Surface and Volume Properties
  Accessible surface: 577.203  Positive charged surface: 273.565  Negative charged surface: 303.638  Volume: 301.625
  Hydrophobic surface: 466.738  Hydrophilic surface: 110.465
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.