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COMGENEX-ZINC06688134

 MMsINC code: MMs01182940
Type: Neutral
Formula: C14H18ClN3O
SMILES:   Clc1ccccc1Cn1ccnc1CNCCOC
InChI:   InChI=1/C14H18ClN3O/c1-19-9-7-16-10-14-17-6-8-18(14)11-12-4-2-3-5-13(12)15/h2-6,8,16H,7,9-11H2,1H3

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Potential Energy
Epot(MMFF94)=54.5328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.771 g/mol  logS: -2.10026  SlogP: 2.8536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130006  Sterimol/B1: 2.54534  Sterimol/B2: 4.36146  Sterimol/B3: 5.47276
  Sterimol/B4: 6.48495  Sterimol/L: 14.6721 
 
 Surface and Volume Properties
  Accessible surface: 521.364  Positive charged surface: 367.623  Negative charged surface: 153.741  Volume: 273.5
  Hydrophobic surface: 460.776  Hydrophilic surface: 60.588
 
 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


MMs01182941
COMGENEX-ZINC06688134