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CHEMDIV-ZINC07004215

 MMsINC code: MMs01070331
Type: Neutral
Formula: C19H20ClN5O2
SMILES:   Clc1ccccc1CNC(=O)C1CCCN(C1)c1ncnc2onc(c12)C
InChI:   InChI=1/C19H20ClN5O2/c1-12-16-17(22-11-23-19(16)27-24-12)25-8-4-6-14(10-25)18(26)21-9-13-5-2-3-7-15(13)20/h2-3,5,7,11,14H,4,6,8-10H2,1H3,(H,21,26)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=94.1373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.855 g/mol  logS: -5.08095  SlogP: 3.37882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086984  Sterimol/B1: 2.35729  Sterimol/B2: 4.07805  Sterimol/B3: 4.36837
  Sterimol/B4: 7.20626  Sterimol/L: 17.7821 
 
 Surface and Volume Properties
  Accessible surface: 623.582  Positive charged surface: 372.2  Negative charged surface: 248.089  Volume: 347.125
  Hydrophobic surface: 478.352  Hydrophilic surface: 145.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.