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CHEMDIV-ZINC06750264

 MMsINC code: MMs01013041
Type: Neutral
Formula: C15H16ClN3O3
SMILES:   Clc1cc(ccc1NC(=O)Cn1ccnc1C(OCC)=O)C
InChI:   InChI=1/C15H16ClN3O3/c1-3-22-15(21)14-17-6-7-19(14)9-13(20)18-12-5-4-10(2)8-11(12)16/h4-8H,3,9H2,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=69.0974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.764 g/mol  logS: -3.62851  SlogP: 2.92672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111118  Sterimol/B1: 2.50871  Sterimol/B2: 3.19098  Sterimol/B3: 5.64256
  Sterimol/B4: 8.87102  Sterimol/L: 15.7274 
 
 Surface and Volume Properties
  Accessible surface: 577.496  Positive charged surface: 356.996  Negative charged surface: 220.5  Volume: 291.375
  Hydrophobic surface: 464.646  Hydrophilic surface: 112.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.