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ENAMINE-ZINC05211635

 MMsINC code: MMs01597889
Type: Neutral
Formula: C14H14ClN3O3
SMILES:   Clc1n(nc(C)c1C(OC(C(=O)N)C)=O)-c1ccccc1
InChI:   InChI=1/C14H14ClN3O3/c1-8-11(14(20)21-9(2)13(16)19)12(15)18(17-8)10-6-4-3-5-7-10/h3-7,9H,1-2H3,(H2,16,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=76.7819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.737 g/mol  logS: -3.88523  SlogP: 1.86472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409134  Sterimol/B1: 2.34775  Sterimol/B2: 3.5868  Sterimol/B3: 3.80847
  Sterimol/B4: 7.55172  Sterimol/L: 16.3157 
 
 Surface and Volume Properties
  Accessible surface: 529.498  Positive charged surface: 267.778  Negative charged surface: 261.72  Volume: 272.625
  Hydrophobic surface: 369.142  Hydrophilic surface: 160.356
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.