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ENAMINE-ZINC00936116

 MMsINC code: MMs01235961
Type: Neutral
Formula: C20H13Cl2N3O
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C20H13Cl2N3O/c21-14-7-8-16(17(22)11-14)20(26)23-15-5-3-4-13(10-15)18-12-25-9-2-1-6-19(25)24-18/h1-12H,(H,23,26)

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Potential Energy
Epot(MMFF94)=94.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.25 g/mol  logS: -6.44947  SlogP: 5.6067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147665  Sterimol/B1: 2.45551  Sterimol/B2: 2.47293  Sterimol/B3: 4.00385
  Sterimol/B4: 8.94226  Sterimol/L: 19.0408 
 
 Surface and Volume Properties
  Accessible surface: 617.487  Positive charged surface: 265.837  Negative charged surface: 351.65  Volume: 335.875
  Hydrophobic surface: 562.482  Hydrophilic surface: 55.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.