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IBS-ZINC01469029

 MMsINC code: MMs01769960
Type: Neutral
Formula: C17H12Cl2N4O2
SMILES:   Clc1cc(ccc1Cl)-c1n[nH]c(c1)C(=O)N\N=C\c1cc(O)ccc1
InChI:   InChI=1/C17H12Cl2N4O2/c18-13-5-4-11(7-14(13)19)15-8-16(22-21-15)17(25)23-20-9-10-2-1-3-12(24)6-10/h1-9,24H,(H,21,22)(H,23,25)/b20-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.215 g/mol  logS: -5.62892  SlogP: 3.853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000614667  Sterimol/B1: 2.14311  Sterimol/B2: 2.18067  Sterimol/B3: 3.26392
  Sterimol/B4: 5.5159  Sterimol/L: 21.5045 
 
 Surface and Volume Properties
  Accessible surface: 617.604  Positive charged surface: 276.866  Negative charged surface: 340.738  Volume: 317.875
  Hydrophobic surface: 427.165  Hydrophilic surface: 190.439
 
 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.