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IBS-ZINC05451651

 MMsINC code: MMs01948392
Type: Neutral
Formula: C16H11ClN4O
SMILES:   Clc1ccc(cc1)-c1nn(c(O)c1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H11ClN4O/c17-11-7-5-10(6-8-11)14-9-15(22)21(20-14)16-18-12-3-1-2-4-13(12)19-16/h1-9,22H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.744 g/mol  logS: -5.63901  SlogP: 3.7746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00110838  Sterimol/B1: 2.12656  Sterimol/B2: 2.19614  Sterimol/B3: 3.07778
  Sterimol/B4: 6.28228  Sterimol/L: 18.1734 
 
 Surface and Volume Properties
  Accessible surface: 543.208  Positive charged surface: 256.679  Negative charged surface: 286.529  Volume: 274.625
  Hydrophobic surface: 443.659  Hydrophilic surface: 99.549
 
 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.