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KEYORGANICS-ZINC00092459

 MMsINC code: MMs02092469
Type: Neutral
Formula: C16H19ClN4O
SMILES:   Clc1ccc(NC(=O)N(C)c2n(nc3c2CCCC3)C)cc1
InChI:   InChI=1/C16H19ClN4O/c1-20(16(22)18-12-9-7-11(17)8-10-12)15-13-5-3-4-6-14(13)19-21(15)2/h7-10H,3-6H2,1-2H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=79.0002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.808 g/mol  logS: -3.61047  SlogP: 3.97974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152963  Sterimol/B1: 2.35579  Sterimol/B2: 4.18584  Sterimol/B3: 4.43857
  Sterimol/B4: 7.75513  Sterimol/L: 16.0501 
 
 Surface and Volume Properties
  Accessible surface: 555.868  Positive charged surface: 370.728  Negative charged surface: 185.14  Volume: 300.375
  Hydrophobic surface: 510.709  Hydrophilic surface: 45.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.