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CHEMBRIDGE-ZINC02915386

 MMsINC code: MMs00741092
Type: Neutral
Formula: C18H18ClN5O2
SMILES:   Clc1ccc(cc1)C1Nc2n(nnn2)C(C1)c1ccc(OC)cc1OC
InChI:   InChI=1/C18H18ClN5O2/c1-25-13-7-8-14(17(9-13)26-2)16-10-15(11-3-5-12(19)6-4-11)20-18-21-22-23-24(16)18/h3-9,15-16H,10H2,1-2H3,(H,20,21,23)/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=111.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.828 g/mol  logS: -4.34913  SlogP: 3.681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130756  Sterimol/B1: 3.63142  Sterimol/B2: 4.33693  Sterimol/B3: 5.36426
  Sterimol/B4: 6.18355  Sterimol/L: 16.5224 
 
 Surface and Volume Properties
  Accessible surface: 601.566  Positive charged surface: 347.401  Negative charged surface: 221.451  Volume: 330.625
  Hydrophobic surface: 511.103  Hydrophilic surface: 90.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.