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CHEMDIV-ZINC04110452

 MMsINC code: MMs00926873
Type: Neutral
Formula: C20H16Cl2N4O3
SMILES:   Clc1cc(ccc1Cl)Cn1nc(C)c(NC(=O)c2noc(c2)-c2occc2)c1C
InChI:   InChI=1/C20H16Cl2N4O3/c1-11-19(12(2)26(24-11)10-13-5-6-14(21)15(22)8-13)23-20(27)16-9-18(29-25-16)17-4-3-7-28-17/h3-9H,10H2,1-2H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=100.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.279 g/mol  logS: -6.31008  SlogP: 5.62174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411854  Sterimol/B1: 2.12644  Sterimol/B2: 3.70434  Sterimol/B3: 4.66813
  Sterimol/B4: 8.58014  Sterimol/L: 21.1264 
 
 Surface and Volume Properties
  Accessible surface: 685.933  Positive charged surface: 313.348  Negative charged surface: 372.586  Volume: 373.125
  Hydrophobic surface: 584.188  Hydrophilic surface: 101.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.