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PUBCHEM-ZINC06382462

 MMsINC code: MMs03697543
Type: Neutral
Formula: C18H23ClN6O
SMILES:   Clc1ccc(Nc2ncnc3n(cnc23)CC(O)CN(CC)CC)cc1
InChI:   InChI=1/C18H23ClN6O/c1-3-24(4-2)9-15(26)10-25-12-22-16-17(20-11-21-18(16)25)23-14-7-5-13(19)6-8-14/h5-8,11-12,15,26H,3-4,9-10H2,1-2H3,(H,20,21,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=93.7486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.876 g/mol  logS: -4.38159  SlogP: 3.1924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507328  Sterimol/B1: 2.7755  Sterimol/B2: 3.18364  Sterimol/B3: 4.21709
  Sterimol/B4: 6.05861  Sterimol/L: 20.5918 
 
 Surface and Volume Properties
  Accessible surface: 650.771  Positive charged surface: 436.872  Negative charged surface: 213.898  Volume: 353.75
  Hydrophobic surface: 489.581  Hydrophilic surface: 161.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03697544
PUBCHEM-ZINC06382462