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CHEMBLOCK-ZINC04626060

 MMsINC code: MMs00565978
Type: Ionized
Formula: C17H17ClN3O3+
SMILES:   Clc1ccc(cc1)C\1N(CCc2[nH+]c[nH]c2)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C17H16ClN3O3/c1-10(22)14-15(11-2-4-12(18)5-3-11)21(17(24)16(14)23)7-6-13-8-19-9-20-13/h2-5,8-9,15,22H,6-7H2,1H3,(H,19,20)/p+1/b14-10+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.794 g/mol  logS: -3.39847  SlogP: 2.10477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124396  Sterimol/B1: 2.87471  Sterimol/B2: 2.91943  Sterimol/B3: 4.73371
  Sterimol/B4: 9.35623  Sterimol/L: 14.9439 
 
 Surface and Volume Properties
  Accessible surface: 572.042  Positive charged surface: 348.987  Negative charged surface: 223.055  Volume: 314
  Hydrophobic surface: 364.237  Hydrophilic surface: 207.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs00565969
CHEMBLOCK-ZINC04626060