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PUBCHEM-ZINC03157029

MMsINC code: MMs03002652

Type: Neutral
Formula: C16H11ClN2O
SMILES:   Clc1cc(\C=N\c2cc3c(nccc3)cc2)c(O)cc1
InChI:   InChI=1/C16H11ClN2O/c17-13-3-6-16(20)12(8-13)10-19-14-4-5-15-11(9-14)2-1-7-18-15/h1-10,20H/b19-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.8324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.73 g/mol  logS: -4.2705  SlogP: 4.3444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231866  Sterimol/B1: 2.79452  Sterimol/B2: 2.90185  Sterimol/B3: 3.28455
  Sterimol/B4: 5.24122  Sterimol/L: 16.5919 
 
 Surface and Volume Properties
  Accessible surface: 508.312  Positive charged surface: 270.458  Negative charged surface: 232.318  Volume: 260.625
  Hydrophobic surface: 435.913  Hydrophilic surface: 72.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.