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ASINEX-ZINC00190844

 MMsINC code: MMs00088690
Type: Neutral
Formula: C12H11Cl2N3O
SMILES:   Clc1cc(NC(=O)n2nc(cc2C)C)ccc1Cl
InChI:   InChI=1/C12H11Cl2N3O/c1-7-5-8(2)17(16-7)12(18)15-9-3-4-10(13)11(14)6-9/h3-6H,1-2H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=77.4214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.146 g/mol  logS: -3.86268  SlogP: 3.88694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258425  Sterimol/B1: 2.44496  Sterimol/B2: 2.53793  Sterimol/B3: 3.33743
  Sterimol/B4: 6.5388  Sterimol/L: 15.4248 
 
 Surface and Volume Properties
  Accessible surface: 492.823  Positive charged surface: 230.416  Negative charged surface: 262.407  Volume: 244.5
  Hydrophobic surface: 436.073  Hydrophilic surface: 56.75
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.