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IBS-ZINC02366794

 MMsINC code: MMs01844875
Type: Neutral
Formula: C18H14Cl2N4O
SMILES:   Clc1cc(ccc1Cl)C(NNC(=O)c1n[nH]c(c1)-c1ccccc1)=C
InChI:   InChI=1/C18H14Cl2N4O/c1-11(13-7-8-14(19)15(20)9-13)21-24-18(25)17-10-16(22-23-17)12-5-3-2-4-6-12/h2-10,21H,1H2,(H,22,23)(H,24,25)

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Potential Energy
Epot(MMFF94)=108.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.243 g/mol  logS: -6.0107  SlogP: 4.2888  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.32494e-07  Sterimol/B1: 2.10176  Sterimol/B2: 2.10312  Sterimol/B3: 2.15252
  Sterimol/B4: 7.51853  Sterimol/L: 21.3574 
 
 Surface and Volume Properties
  Accessible surface: 619.679  Positive charged surface: 249.344  Negative charged surface: 370.335  Volume: 328.875
  Hydrophobic surface: 465.984  Hydrophilic surface: 153.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.