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CHEMDIV-ZINC06732351

 MMsINC code: MMs01003764
Type: Neutral
Formula: C21H17ClN4O3
SMILES:   Clc1cc(-n2nc(c3c2OC(N)=C(C#N)C3c2cc(OC)c(O)cc2)C)ccc1
InChI:   InChI=1/C21H17ClN4O3/c1-11-18-19(12-6-7-16(27)17(8-12)28-2)15(10-23)20(24)29-21(18)26(25-11)14-5-3-4-13(22)9-14/h3-9,19,27H,24H2,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=110.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.845 g/mol  logS: -5.48873  SlogP: 3.7665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140633  Sterimol/B1: 2.50771  Sterimol/B2: 2.57383  Sterimol/B3: 6.68143
  Sterimol/B4: 8.39346  Sterimol/L: 17.0752 
 
 Surface and Volume Properties
  Accessible surface: 648.123  Positive charged surface: 353.995  Negative charged surface: 294.128  Volume: 365.375
  Hydrophobic surface: 461.495  Hydrophilic surface: 186.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.