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PUBCHEM-ZINC02383069

 MMsINC code: MMs02886227
Type: Neutral
Formula: C15H18ClN3O
SMILES:   Clc1ccc(cc1)C(O)(C(C)C1CC1)Cn1ncnc1
InChI:   InChI=1/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3/t11-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=137.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.782 g/mol  logS: -3.83619  SlogP: 3.4433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274587  Sterimol/B1: 1.97404  Sterimol/B2: 4.88517  Sterimol/B3: 4.92143
  Sterimol/B4: 5.5239  Sterimol/L: 14.3097 
 
 Surface and Volume Properties
  Accessible surface: 489.4  Positive charged surface: 293.05  Negative charged surface: 196.35  Volume: 275.25
  Hydrophobic surface: 354.321  Hydrophilic surface: 135.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.