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CHEMBRIDGE-ZINC01060536

 MMsINC code: MMs00655907
Type: Neutral
Formula: C11H14ClN3O2
SMILES:   Clc1ccc(nc1)NC(=O)CN1CCOCC1
InChI:   InChI=1/C11H14ClN3O2/c12-9-1-2-10(13-7-9)14-11(16)8-15-3-5-17-6-4-15/h1-2,7H,3-6,8H2,(H,13,14,16)

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Potential Energy
Epot(MMFF94)=77.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.705 g/mol  logS: -1.56375  SlogP: 1.0057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418111  Sterimol/B1: 3.2089  Sterimol/B2: 3.21402  Sterimol/B3: 3.24649
  Sterimol/B4: 4.52352  Sterimol/L: 15.4625 
 
 Surface and Volume Properties
  Accessible surface: 465.868  Positive charged surface: 328.793  Negative charged surface: 137.075  Volume: 229.5
  Hydrophobic surface: 397.782  Hydrophilic surface: 68.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00655908
CHEMBRIDGE-ZINC01060536