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CHEMBRIDGE-ZINC01867587

 MMsINC code: MMs00699320
Type: Neutral
Formula: C18H23ClN6O3
SMILES:   Clc1cc(OC)c(N\C(=N\C(=O)NCC)\Nc2nc(cc(n2)C)C)cc1OC
InChI:   InChI=1/C18H23ClN6O3/c1-6-20-18(26)25-17(24-16-21-10(2)7-11(3)22-16)23-13-9-14(27-4)12(19)8-15(13)28-5/h7-9H,6H2,1-5H3,(H3,20,21,22,23,24,25,26)

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Potential Energy
Epot(MMFF94)=35.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.874 g/mol  logS: -4.86899  SlogP: 3.37354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349129  Sterimol/B1: 2.72275  Sterimol/B2: 3.58064  Sterimol/B3: 3.97831
  Sterimol/B4: 10.5411  Sterimol/L: 14.851 
 
 Surface and Volume Properties
  Accessible surface: 655.501  Positive charged surface: 449.019  Negative charged surface: 206.482  Volume: 369.625
  Hydrophobic surface: 541.234  Hydrophilic surface: 114.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.