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IBS-ZINC05322688

 MMsINC code: MMs01938789
Type: Neutral
Formula: C18H13Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1Nc1nc2CC(CC(=O)c2cn1)c1occc1
InChI:   InChI=1/C18H13Cl2N3O2/c19-11-3-4-14(13(20)8-11)22-18-21-9-12-15(23-18)6-10(7-16(12)24)17-2-1-5-25-17/h1-5,8-10H,6-7H2,(H,21,22,23)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=57.5482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.227 g/mol  logS: -5.9575  SlogP: 5.03267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292892  Sterimol/B1: 3.29563  Sterimol/B2: 3.61299  Sterimol/B3: 4.22389
  Sterimol/B4: 6.12691  Sterimol/L: 19.1831 
 
 Surface and Volume Properties
  Accessible surface: 589.993  Positive charged surface: 279.223  Negative charged surface: 310.77  Volume: 318.5
  Hydrophobic surface: 505.294  Hydrophilic surface: 84.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.