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CHEMBRIDGE-ZINC02905120

 MMsINC code: MMs00740132
Type: Neutral
Formula: C15H18ClN5O2
SMILES:   Clc1nc(nc(n1)NCC(OC)=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C15H18ClN5O2/c1-9(2)10-4-6-11(7-5-10)18-15-20-13(16)19-14(21-15)17-8-12(22)23-3/h4-7,9H,8H2,1-3H3,(H2,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=-0.28316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.795 g/mol  logS: -6.31902  SlogP: 2.9769  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0239682  Sterimol/B1: 2.01655  Sterimol/B2: 4.56895  Sterimol/B3: 4.67833
  Sterimol/B4: 5.09732  Sterimol/L: 20.1353 
 
 Surface and Volume Properties
  Accessible surface: 602.613  Positive charged surface: 389.172  Negative charged surface: 213.441  Volume: 308.375
  Hydrophobic surface: 419.039  Hydrophilic surface: 183.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.