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NANOSIN-ZINC00255093

 MMsINC code: MMs02191851
Type: Tautomer
Formula: C17H14ClN3
SMILES:   Clc1ccc(cc1)\C=N\c1nc2c(n1CC=C)cccc2
InChI:   InChI=1/C17H14ClN3/c1-2-11-21-16-6-4-3-5-15(16)20-17(21)19-12-13-7-9-14(18)10-8-13/h2-10,12H,1,11H2/b19-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.773 g/mol  logS: -5.45559  SlogP: 4.8927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252781  Sterimol/B1: 2.097  Sterimol/B2: 2.40405  Sterimol/B3: 3.64196
  Sterimol/B4: 8.43744  Sterimol/L: 17.147 
 
 Surface and Volume Properties
  Accessible surface: 544.704  Positive charged surface: 280.663  Negative charged surface: 264.041  Volume: 286.5
  Hydrophobic surface: 443.883  Hydrophilic surface: 100.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02191849
NANOSIN-ZINC00255093