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PUBCHEM-ZINC06130695

 MMsINC code: MMs03551424
Type: Neutral
Formula: C18H13ClN5O+
SMILES:   Clc1ccc(-[n+]2[nH]c(c3c2nc(N)c(C#N)c3-c2occc2)C)cc1
InChI:   InChI=1/C18H12ClN5O/c1-10-15-16(14-3-2-8-25-14)13(9-20)17(21)22-18(15)24(23-10)12-6-4-11(19)5-7-12/h2-8H,1H3,(H2,21,22,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.789 g/mol  logS: -6.76458  SlogP: 3.5153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464884  Sterimol/B1: 2.3981  Sterimol/B2: 2.72042  Sterimol/B3: 3.59249
  Sterimol/B4: 8.49749  Sterimol/L: 17.1222 
 
 Surface and Volume Properties
  Accessible surface: 568.796  Positive charged surface: 285.752  Negative charged surface: 277.668  Volume: 311.75
  Hydrophobic surface: 393.028  Hydrophilic surface: 175.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.