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IBS-ZINC05343950

 MMsINC code: MMs01940889
Type: Neutral
Formula: C15H11ClN4O2
SMILES:   Clc1cc(-c2n[nH]c(c2)C(=O)Nc2cccnc2)c(O)cc1
InChI:   InChI=1/C15H11ClN4O2/c16-9-3-4-14(21)11(6-9)12-7-13(20-19-12)15(22)18-10-2-1-5-17-8-10/h1-8,21H,(H,18,22)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.732 g/mol  logS: -3.45321  SlogP: 3.083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104122  Sterimol/B1: 2.097  Sterimol/B2: 3.26409  Sterimol/B3: 4.12659
  Sterimol/B4: 5.3229  Sterimol/L: 17.729 
 
 Surface and Volume Properties
  Accessible surface: 533.793  Positive charged surface: 295.079  Negative charged surface: 238.715  Volume: 272.625
  Hydrophobic surface: 377.943  Hydrophilic surface: 155.85
 
 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.