MMsINC Database Search


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MMsINC code: MMs03866685

Type: Neutral
Formula: C₁₈H₁₅ClN₃O+

SMILES:

Clc1c2c(nccc2)c(OCc2[nH]c3[n+](c2)c(ccc3)C)cc1

InChI:

InChI=1/C18H14ClN3O/c1-12-4-2-6-17-21-13(10-22(12)17)11-23-16-8-7-15(19)14-5-3-9-20-18(14)16/h2-10H,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.975 kcal/mol

Physical Properties
Molecular Weight: 324.791 g/mol	logS: -5.19032	SlogP: 4.10882	Reactive groups: 0

Topological Properties
Globularity: 0.00509992	Sterimol/B1: 2.38431	Sterimol/B2: 2.51294	Sterimol/B3: 2.59166
Sterimol/B4: 7.30246	Sterimol/L: 17.1578

Surface and Volume Properties
Accessible surface: 563.783	Positive charged surface: 344.764	Negative charged surface: 213.455	Volume: 303.375
Hydrophobic surface: 485.526	Hydrophilic surface: 78.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.