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NCID-ZINC01646795

 MMsINC code: MMs02287415
Type: Neutral
Formula: C15H14ClN5O2
SMILES:   Clc1nc(nc2ncn(c12)CCOC(=O)C)Nc1ccccc1
InChI:   InChI=1/C15H14ClN5O2/c1-10(22)23-8-7-21-9-17-14-12(21)13(16)19-15(20-14)18-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=27.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.763 g/mol  logS: -5.04909  SlogP: 3.0528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269375  Sterimol/B1: 2.41719  Sterimol/B2: 3.31671  Sterimol/B3: 3.38306
  Sterimol/B4: 7.70227  Sterimol/L: 17.4204 
 
 Surface and Volume Properties
  Accessible surface: 563.851  Positive charged surface: 331.727  Negative charged surface: 232.125  Volume: 292.875
  Hydrophobic surface: 421.815  Hydrophilic surface: 142.036
 
 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: no related molecules available.