MMsINC Database Search


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MMsINC code: MMs02115521

Type: Neutral
Formula: C₂₃H₁₇ClN₃+

SMILES:

Clc1ccccc1\C=C\c1[nH+]c2c(n1Cc1cc(ccc1)C#N)cccc2

InChI:

InChI=1/C23H16ClN3/c24-20-9-2-1-8-19(20)12-13-23-26-21-10-3-4-11-22(21)27(23)16-18-7-5-6-17(14-18)15-25/h1-14H,16H2/p+1/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7992 kcal/mol

Physical Properties
Molecular Weight: 370.863 g/mol	logS: -6.60642	SlogP: 5.46558	Reactive groups: 0

Topological Properties
Globularity: 0.0731995	Sterimol/B1: 3.19598	Sterimol/B2: 3.89314	Sterimol/B3: 6.20153
Sterimol/B4: 6.31945	Sterimol/L: 16.1418

Surface and Volume Properties
Accessible surface: 606.997	Positive charged surface: 306.647	Negative charged surface: 300.35	Volume: 364.75
Hydrophobic surface: 501.405	Hydrophilic surface: 105.592

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02115522
KEYORGANICS-ZINC04002823