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PUBCHEM-ZINC01293044

MMsINC code: MMs02795953

Type: Neutral
Formula: C15H10ClN3O3
SMILES:   Clc1cc(Nc2ncnc3c2c(ccc3)C(O)=O)c(O)cc1
InChI:   InChI=1/C15H10ClN3O3/c16-8-4-5-12(20)11(6-8)19-14-13-9(15(21)22)2-1-3-10(13)17-7-18-14/h1-7,20H,(H,21,22)(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.4554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.716 g/mol  logS: -4.40774  SlogP: 3.4306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274287  Sterimol/B1: 2.78491  Sterimol/B2: 3.1551  Sterimol/B3: 4.69522
  Sterimol/B4: 5.38028  Sterimol/L: 14.2184 
 
 Surface and Volume Properties
  Accessible surface: 482.754  Positive charged surface: 240.325  Negative charged surface: 237.588  Volume: 261.25
  Hydrophobic surface: 316.985  Hydrophilic surface: 165.769
 
 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


MMs02795954
PUBCHEM-ZINC01293044