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IBS-ZINC04995022

 MMsINC code: MMs01911017
Type: Neutral
Formula: C19H16Cl2N4O
SMILES:   Clc1cc(ccc1Cl)-c1n[nH]c(c1)C(=O)N\N=C(/C)\c1ccc(cc1)C
InChI:   InChI=1/C19H16Cl2N4O/c1-11-3-5-13(6-4-11)12(2)22-25-19(26)18-10-17(23-24-18)14-7-8-15(20)16(21)9-14/h3-10H,1-2H3,(H,23,24)(H,25,26)/b22-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.27 g/mol  logS: -6.77095  SlogP: 4.84592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154946  Sterimol/B1: 2.04679  Sterimol/B2: 2.74619  Sterimol/B3: 2.92983
  Sterimol/B4: 9.03823  Sterimol/L: 18.5863 
 
 Surface and Volume Properties
  Accessible surface: 639.379  Positive charged surface: 287.747  Negative charged surface: 351.632  Volume: 343.875
  Hydrophobic surface: 524.394  Hydrophilic surface: 114.985
 
 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.