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COMGENEX-ZINC04594196

 MMsINC code: MMs01151212
Type: Neutral
Formula: C18H19ClN4O2
SMILES:   Clc1cc(-n2nc(cc2C(=O)NCCOC)-c2n(ccc2)C)ccc1
InChI:   InChI=1/C18H19ClN4O2/c1-22-9-4-7-16(22)15-12-17(18(24)20-8-10-25-2)23(21-15)14-6-3-5-13(19)11-14/h3-7,9,11-12H,8,10H2,1-2H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=71.1367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.829 g/mol  logS: -3.41598  SlogP: 3.2666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560616  Sterimol/B1: 3.47555  Sterimol/B2: 3.7721  Sterimol/B3: 3.88254
  Sterimol/B4: 11.2298  Sterimol/L: 14.54 
 
 Surface and Volume Properties
  Accessible surface: 634.357  Positive charged surface: 388.387  Negative charged surface: 245.971  Volume: 334.25
  Hydrophobic surface: 557.949  Hydrophilic surface: 76.408
 
 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: no related molecules available.