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COMGENEX-ZINC06687885

 MMsINC code: MMs01182455
Type: Neutral
Formula: C14H18ClN3O
SMILES:   Clc1cc(ccc1)Cn1ccnc1CNCCOC
InChI:   InChI=1/C14H18ClN3O/c1-19-8-6-16-10-14-17-5-7-18(14)11-12-3-2-4-13(15)9-12/h2-5,7,9,16H,6,8,10-11H2,1H3

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Potential Energy
Epot(MMFF94)=49.4271 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: 0.0714948  Sterimol/B1: 3.16903  Sterimol/B2: 3.97951  Sterimol/B3: 5.74532
  Sterimol/B4: 5.99416  Sterimol/L: 15.5091 
 
 Surface and Volume Properties
  Accessible surface: 539.657  Positive charged surface: 373.775  Negative charged surface: 165.882  Volume: 273.5
  Hydrophobic surface: 476.5  Hydrophilic surface: 63.157
 
 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


MMs01182456
COMGENEX-ZINC06687885