MMsINC Database Search


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MMsINC code: MMs00065500

Type: Neutral
Formula: C₁₅H₁₃ClN₃+

SMILES:

Clc1ccc(cc1)-c1cc([nH+]c(N)c1C#N)C1CC1

InChI:

InChI=1/C15H12ClN3/c16-11-5-3-9(4-6-11)12-7-14(10-1-2-10)19-15(18)13(12)8-17/h3-7,10H,1-2H2,(H2,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1019 kcal/mol

Physical Properties
Molecular Weight: 270.743 g/mol	logS: -4.26098	SlogP: 3.15238	Reactive groups: 0

Topological Properties
Globularity: 0.103637	Sterimol/B1: 2.45498	Sterimol/B2: 4.26593	Sterimol/B3: 4.9054
Sterimol/B4: 6.05096	Sterimol/L: 14.8836

Surface and Volume Properties
Accessible surface: 509.448	Positive charged surface: 282.516	Negative charged surface: 225.579	Volume: 259.25
Hydrophobic surface: 333.419	Hydrophilic surface: 176.029

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00065501
ASINEX-ZINC00052382