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PUBCHEM-ZINC00582575

 MMsINC code: MMs02710077
Type: Neutral
Formula: C19H25ClN6O
SMILES:   Clc1cc(Nc2nc(nc3n(cnc23)C(C)C)NC(C(C)C)CO)ccc1
InChI:   InChI=1/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=83.9689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.903 g/mol  logS: -5.61265  SlogP: 4.3285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116401  Sterimol/B1: 2.61058  Sterimol/B2: 3.11844  Sterimol/B3: 5.23073
  Sterimol/B4: 9.86119  Sterimol/L: 14.923 
 
 Surface and Volume Properties
  Accessible surface: 623.291  Positive charged surface: 415.886  Negative charged surface: 207.406  Volume: 367.875
  Hydrophobic surface: 440.421  Hydrophilic surface: 182.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.