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PUBCHEM-ZINC05882031

 MMsINC code: MMs03426881
Type: Neutral
Formula: C18H19ClN4O2
SMILES:   Clc1cc2[nH]c(nc2cc1C(N)=N)-c1cccc(OCC(C)C)c1O
InChI:   InChI=1/C18H19ClN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)

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Potential Energy
Epot(MMFF94)=74.0638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.829 g/mol  logS: -6.09659  SlogP: 3.90777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206452  Sterimol/B1: 2.36536  Sterimol/B2: 2.37102  Sterimol/B3: 4.18993
  Sterimol/B4: 7.54942  Sterimol/L: 18.7528 
 
 Surface and Volume Properties
  Accessible surface: 619.236  Positive charged surface: 383.193  Negative charged surface: 236.043  Volume: 328.25
  Hydrophobic surface: 402.501  Hydrophilic surface: 216.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03426882
PUBCHEM-ZINC05882031