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PUBCHEM-ZINC05490381

 MMsINC code: MMs03285086
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1ccccc1COc1ccc(cc1)C1c2c(OC(N)=C1C#N)n[nH]c2C
InChI:   InChI=1/C21H17ClN4O2/c1-12-18-19(16(10-23)20(24)28-21(18)26-25-12)13-6-8-15(9-7-13)27-11-14-4-2-3-5-17(14)22/h2-9,19H,11,24H2,1H3,(H,25,26)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=92.5624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -5.90071  SlogP: 4.4351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108483  Sterimol/B1: 2.26034  Sterimol/B2: 4.47255  Sterimol/B3: 5.13892
  Sterimol/B4: 8.41444  Sterimol/L: 16.5482 
 
 Surface and Volume Properties
  Accessible surface: 641.152  Positive charged surface: 333.892  Negative charged surface: 307.259  Volume: 355.125
  Hydrophobic surface: 437.068  Hydrophilic surface: 204.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.