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ENAMINE-ZINC05211378

 MMsINC code: MMs01597743
Type: Neutral
Formula: C15H16ClN3O3
SMILES:   Clc1n(nc(C)c1C(OC(C(=O)N)C)=O)Cc1ccccc1
InChI:   InChI=1/C15H16ClN3O3/c1-9-12(15(21)22-10(2)14(17)20)13(16)19(18-9)8-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H2,17,20)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=64.6287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.764 g/mol  logS: -3.82927  SlogP: 2.19022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709057  Sterimol/B1: 2.25545  Sterimol/B2: 3.49966  Sterimol/B3: 3.98694
  Sterimol/B4: 7.26415  Sterimol/L: 15.9466 
 
 Surface and Volume Properties
  Accessible surface: 559.632  Positive charged surface: 302.061  Negative charged surface: 257.571  Volume: 290.75
  Hydrophobic surface: 387.713  Hydrophilic surface: 171.919
 
 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.