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IBS-ZINC01469554

 MMsINC code: MMs01770033
Type: Tautomer
Formula: C17H12Cl2N4O2
SMILES:   Clc1ccc(Cl)cc1-c1n[nH]c(c1)C(=O)N\N=C/c1cc(O)ccc1
InChI:   InChI=1/C17H12Cl2N4O2/c18-11-4-5-14(19)13(7-11)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)=116.805 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: 0.0160375  Sterimol/B1: 2.097  Sterimol/B2: 3.50172  Sterimol/B3: 3.73928
  Sterimol/B4: 6.26381  Sterimol/L: 18.3921 
 
 Surface and Volume Properties
  Accessible surface: 599.123  Positive charged surface: 267.724  Negative charged surface: 331.4  Volume: 316.25
  Hydrophobic surface: 418.426  Hydrophilic surface: 180.697
 
 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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Parent related molecule:


MMs01770032
IBS-ZINC01469554