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PUBCHEM-ZINC05117080

 MMsINC code: MMs03204692
Type: Neutral
Formula: C14H16Cl2N2O3
SMILES:   Clc1cc(Cl)ccc1C(OCC(O)CO)Cn1ccnc1
InChI:   InChI=1/C14H16Cl2N2O3/c15-10-1-2-12(13(16)5-10)14(21-8-11(20)7-19)6-18-4-3-17-9-18/h1-5,9,11,14,19-20H,6-8H2/t11-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=73.4424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.199 g/mol  logS: -2.85715  SlogP: 2.6629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116978  Sterimol/B1: 2.8187  Sterimol/B2: 3.10701  Sterimol/B3: 4.70514
  Sterimol/B4: 7.12819  Sterimol/L: 14.9849 
 
 Surface and Volume Properties
  Accessible surface: 528.822  Positive charged surface: 294.699  Negative charged surface: 234.123  Volume: 288.125
  Hydrophobic surface: 413.229  Hydrophilic surface: 115.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.