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IBS-ZINC04785575

 MMsINC code: MMs01893044
Type: Neutral
Formula: C17H15ClN2O
SMILES:   Clc1n(C)c(nc1)C(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H15ClN2O/c1-20-15(18)12-19-16(20)17(21,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,21H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.773 g/mol  logS: -4.0673  SlogP: 4.0284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339059  Sterimol/B1: 2.677  Sterimol/B2: 4.80327  Sterimol/B3: 5.27934
  Sterimol/B4: 6.88279  Sterimol/L: 12.233 
 
 Surface and Volume Properties
  Accessible surface: 507.163  Positive charged surface: 282.074  Negative charged surface: 225.088  Volume: 283.125
  Hydrophobic surface: 482.203  Hydrophilic surface: 24.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.