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KEYORGANICS-ZINC01386024

MMsINC code: MMs02096347

Type: Neutral
Formula: C20H17ClN3+
SMILES:   Clc1ncccc1-c1[nH+]c2c(n1Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C20H16ClN3/c1-14-8-10-15(11-9-14)13-24-18-7-3-2-6-17(18)23-20(24)16-5-4-12-22-19(16)21/h2-12H,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.0509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.83 g/mol  logS: -6.38909  SlogP: 4.79392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174396  Sterimol/B1: 2.26933  Sterimol/B2: 3.80746  Sterimol/B3: 4.70479
  Sterimol/B4: 8.81333  Sterimol/L: 14.0371 
 
 Surface and Volume Properties
  Accessible surface: 545.688  Positive charged surface: 333.576  Negative charged surface: 212.112  Volume: 327.5
  Hydrophobic surface: 489.782  Hydrophilic surface: 55.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02096348
KEYORGANICS-ZINC01386024