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MMsINC code: MMs00292864

Type: Neutral
Formula: C₁₇H₁₃ClN₃+

SMILES:

Clc1ccccc1\C=C(\C#N)/c1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C17H12ClN3/c1-21-16-9-5-4-8-15(16)20-17(21)13(11-19)10-12-6-2-3-7-14(12)18/h2-10H,1H3/p+1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7921 kcal/mol

Physical Properties
Molecular Weight: 294.765 g/mol	logS: -4.87455	SlogP: 4.06918	Reactive groups: 0

Topological Properties
Globularity: 0.0437251	Sterimol/B1: 2.0108	Sterimol/B2: 3.28144	Sterimol/B3: 4.07308
Sterimol/B4: 7.09743	Sterimol/L: 16.1478

Surface and Volume Properties
Accessible surface: 523.768	Positive charged surface: 282.754	Negative charged surface: 241.014	Volume: 284.875
Hydrophobic surface: 418.724	Hydrophilic surface: 105.044

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

MMs00292865
ASINEX-ZINC03899779