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PUBCHEM-ZINC00694909

 MMsINC code: MMs02729751
Type: Neutral
Formula: C16H15Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)N\N=C(\C)/c1ncccc1)C
InChI:   InChI=1/C16H15Cl2N3O2/c1-10(14-5-3-4-8-19-14)20-21-16(22)11(2)23-15-7-6-12(17)9-13(15)18/h3-9,11H,1-2H3,(H,21,22)/b20-10-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=119.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.221 g/mol  logS: -4.6117  SlogP: 3.6961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699957  Sterimol/B1: 2.10331  Sterimol/B2: 4.69657  Sterimol/B3: 5.3142
  Sterimol/B4: 5.46741  Sterimol/L: 16.113 
 
 Surface and Volume Properties
  Accessible surface: 599.445  Positive charged surface: 289.466  Negative charged surface: 309.979  Volume: 312.25
  Hydrophobic surface: 515.734  Hydrophilic surface: 83.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.