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IBS-ZINC05050094

 MMsINC code: MMs01918196
Type: Neutral
Formula: C20H16Cl2N4O2
SMILES:   Clc1cc(Cl)ccc1-c1n[nH]c(c1)C(=O)N\N=C\c1cccc(CC=C)c1O
InChI:   InChI=1/C20H16Cl2N4O2/c1-2-4-12-5-3-6-13(19(12)27)11-23-26-20(28)18-10-17(24-25-18)15-8-7-14(21)9-16(15)22/h2-3,5-11,27H,1,4H2,(H,24,25)(H,26,28)/b23-11+

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Potential Energy
Epot(MMFF94)=109.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.28 g/mol  logS: -6.78708  SlogP: 4.58147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00987069  Sterimol/B1: 2.097  Sterimol/B2: 2.4157  Sterimol/B3: 3.77586
  Sterimol/B4: 7.86125  Sterimol/L: 21.7126 
 
 Surface and Volume Properties
  Accessible surface: 684.362  Positive charged surface: 338.106  Negative charged surface: 346.255  Volume: 367.375
  Hydrophobic surface: 485.305  Hydrophilic surface: 199.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.