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IBS-ZINC02218301

 MMsINC code: MMs01806323
Type: Neutral
Formula: C16H17ClN4
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(NC(C)C)=CC(=N2)C
InChI:   InChI=1/C16H17ClN4/c1-10(2)19-15-8-11(3)20-16-14(9-18-21(15)16)12-4-6-13(17)7-5-12/h4-10,19H,1-3H3

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Potential Energy
Epot(MMFF94)=93.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.793 g/mol  logS: -4.84739  SlogP: 4.1059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500482  Sterimol/B1: 1.969  Sterimol/B2: 2.56022  Sterimol/B3: 4.11808
  Sterimol/B4: 7.93824  Sterimol/L: 17.2415 
 
 Surface and Volume Properties
  Accessible surface: 553.155  Positive charged surface: 321.041  Negative charged surface: 232.113  Volume: 289.75
  Hydrophobic surface: 473.171  Hydrophilic surface: 79.984
 
 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.