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ASINEX-ZINC00225431

 MMsINC code: MMs00094214
Type: Neutral
Formula: C14H14Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1C1(OC(CO1)Cn1ccnc1)C
InChI:   InChI=1/C14H14Cl2N2O2/c1-14(12-3-2-10(15)6-13(12)16)19-8-11(20-14)7-18-5-4-17-9-18/h2-6,9,11H,7-8H2,1H3/t11-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=50.7498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.184 g/mol  logS: -3.93688  SlogP: 4.0561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125384  Sterimol/B1: 2.21188  Sterimol/B2: 2.97439  Sterimol/B3: 5.56704
  Sterimol/B4: 6.09626  Sterimol/L: 15.1547 
 
 Surface and Volume Properties
  Accessible surface: 515.523  Positive charged surface: 288.971  Negative charged surface: 226.552  Volume: 274.125
  Hydrophobic surface: 456.441  Hydrophilic surface: 59.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.