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ENAMINE-ZINC06881106

 MMsINC code: MMs01709310
Type: Neutral
Formula: C19H19ClN6O2
SMILES:   Clc1ccc(cc1)C(=O)NC(C(C)C)C(=O)Nc1cc(-n2nnnc2)ccc1
InChI:   InChI=1/C19H19ClN6O2/c1-12(2)17(23-18(27)13-6-8-14(20)9-7-13)19(28)22-15-4-3-5-16(10-15)26-11-21-24-25-26/h3-12,17H,1-2H3,(H,22,28)(H,23,27)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=109.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.854 g/mol  logS: -4.66093  SlogP: 2.7088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439663  Sterimol/B1: 2.38682  Sterimol/B2: 3.27067  Sterimol/B3: 3.71572
  Sterimol/B4: 8.02794  Sterimol/L: 20.2611 
 
 Surface and Volume Properties
  Accessible surface: 646.328  Positive charged surface: 298.555  Negative charged surface: 313.367  Volume: 359.75
  Hydrophobic surface: 506.108  Hydrophilic surface: 140.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.