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PUBCHEM-ZINC04678980

 MMsINC code: MMs03154142
Type: Neutral
Formula: C14H16ClN3O
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CN1CCOCC1
InChI:   InChI=1/C14H16ClN3O/c15-13-3-1-11(2-4-13)14-12(9-16-17-14)10-18-5-7-19-8-6-18/h1-4,9H,5-8,10H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=68.4118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.755 g/mol  logS: -3.11332  SlogP: 2.8287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13739  Sterimol/B1: 3.33462  Sterimol/B2: 3.67509  Sterimol/B3: 5.32442
  Sterimol/B4: 5.9118  Sterimol/L: 12.1748 
 
 Surface and Volume Properties
  Accessible surface: 473.63  Positive charged surface: 303.865  Negative charged surface: 169.764  Volume: 260.625
  Hydrophobic surface: 393.501  Hydrophilic surface: 80.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03154143
PUBCHEM-ZINC04678980