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MMsINC code: MMs01188479

Type: Tautomer
Formula: C₁₇H₁₆Cl₂N₃+

SMILES:

Clc1cc(Cl)ccc1Cn1cc[nH+]c1CNc1ccccc1

InChI:

InChI=1/C17H15Cl2N3/c18-14-7-6-13(16(19)10-14)12-22-9-8-20-17(22)11-21-15-4-2-1-3-5-15/h1-10,21H,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7989 kcal/mol

Physical Properties
Molecular Weight: 333.242 g/mol	logS: -4.49138	SlogP: 4.8022	Reactive groups: 0

Topological Properties
Globularity: 0.174826	Sterimol/B1: 3.48938	Sterimol/B2: 3.74051	Sterimol/B3: 4.475
Sterimol/B4: 7.46694	Sterimol/L: 13.417

Surface and Volume Properties
Accessible surface: 538.58	Positive charged surface: 312.465	Negative charged surface: 226.115	Volume: 308.625
Hydrophobic surface: 440.491	Hydrophilic surface: 98.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs01188478
COMGENEX-ZINC06696678