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MAYBRIDGE-ZINC00165878

 MMsINC code: MMs02145072
Type: Neutral
Formula: C15H19ClN4O
SMILES:   Clc1ccc(NC(=O)Nc2n(nc(c2)C(C)(C)C)C)cc1
InChI:   InChI=1/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)

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Potential Energy
Epot(MMFF94)=66.7313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.797 g/mol  logS: -3.54635  SlogP: 4.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514911  Sterimol/B1: 2.27923  Sterimol/B2: 2.89831  Sterimol/B3: 4.87699
  Sterimol/B4: 7.44593  Sterimol/L: 16.3022 
 
 Surface and Volume Properties
  Accessible surface: 563.071  Positive charged surface: 339.06  Negative charged surface: 224.011  Volume: 292.375
  Hydrophobic surface: 450.238  Hydrophilic surface: 112.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.