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IBS-ZINC04981937

 MMsINC code: MMs01910424
Type: Neutral
Formula: C19H14Cl2N4O
SMILES:   Clc1cc(ccc1Cl)-c1n[nH]c(c1)C(=O)N\N=C\C=C\c1ccccc1
InChI:   InChI=1/C19H14Cl2N4O/c20-15-9-8-14(11-16(15)21)17-12-18(24-23-17)19(26)25-22-10-4-7-13-5-2-1-3-6-13/h1-12H,(H,23,24)(H,25,26)/b7-4+,22-10+

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Potential Energy
Epot(MMFF94)=90.0213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.254 g/mol  logS: -6.49669  SlogP: 4.8125  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.64696e-07  Sterimol/B1: 2.09718  Sterimol/B2: 2.10354  Sterimol/B3: 4.28656
  Sterimol/B4: 4.48208  Sterimol/L: 23.6838 
 
 Surface and Volume Properties
  Accessible surface: 664.946  Positive charged surface: 283.369  Negative charged surface: 381.576  Volume: 342.125
  Hydrophobic surface: 517.81  Hydrophilic surface: 147.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.