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COMGENEX-ZINC04720477

 MMsINC code: MMs01155591
Type: Neutral
Formula: C17H14Cl3N3O2
SMILES:   Clc1cc(ccc1Cl)-c1nc2n(C=C(Cl)C=C2)c1NCC(OCC)=O
InChI:   InChI=1/C17H14Cl3N3O2/c1-2-25-15(24)8-21-17-16(10-3-5-12(19)13(20)7-10)22-14-6-4-11(18)9-23(14)17/h3-7,9,21H,2,8H2,1H3

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Potential Energy
Epot(MMFF94)=160.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.677 g/mol  logS: -6.15341  SlogP: 5.0048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0348842  Sterimol/B1: 2.56071  Sterimol/B2: 3.9136  Sterimol/B3: 5.22181
  Sterimol/B4: 8.76969  Sterimol/L: 15.5213 
 
 Surface and Volume Properties
  Accessible surface: 622.243  Positive charged surface: 267.392  Negative charged surface: 354.851  Volume: 332.75
  Hydrophobic surface: 536.874  Hydrophilic surface: 85.369
 
 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.