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MAYBRIDGE-ZINC00165234

 MMsINC code: MMs02144952
Type: Neutral
Formula: C15H18ClN3O
SMILES:   Clc1ccc(cc1)C(=O)Nc1n(nc(c1)C)C(C)(C)C
InChI:   InChI=1/C15H18ClN3O/c1-10-9-13(19(18-10)15(2,3)4)17-14(20)11-5-7-12(16)8-6-11/h5-9H,1-4H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=79.2044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.782 g/mol  logS: -4.02549  SlogP: 4.16372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054813  Sterimol/B1: 2.28965  Sterimol/B2: 3.62361  Sterimol/B3: 3.62498
  Sterimol/B4: 7.90616  Sterimol/L: 15.0921 
 
 Surface and Volume Properties
  Accessible surface: 530.607  Positive charged surface: 278.769  Negative charged surface: 251.838  Volume: 282.125
  Hydrophobic surface: 444.759  Hydrophilic surface: 85.848
 
 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.