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MMsINC code: MMs00082154

Type: Neutral
Formula: C₁₇H₁₄ClN₄+

SMILES:

Clc1cc(C)c(N\C=C(/C#N)\c2[nH+]c3c([nH]2)cccc3)cc1

InChI:

InChI=1/C17H13ClN4/c1-11-8-13(18)6-7-14(11)20-10-12(9-19)17-21-15-4-2-3-5-16(15)22-17/h2-8,10,20H,1H3,(H,21,22)/p+1/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9323 kcal/mol

Physical Properties
Molecular Weight: 309.78 g/mol	logS: -4.73066	SlogP: 3.9204	Reactive groups: 0

Topological Properties
Globularity: 0.0153257	Sterimol/B1: 2.33054	Sterimol/B2: 3.26556	Sterimol/B3: 3.84153
Sterimol/B4: 6.66692	Sterimol/L: 17.6125

Surface and Volume Properties
Accessible surface: 566.814	Positive charged surface: 282.879	Negative charged surface: 283.935	Volume: 294.25
Hydrophobic surface: 434.254	Hydrophilic surface: 132.56

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00082155
ASINEX-ZINC00144198