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MMsINC code: MMs01605356

Type: Neutral
Formula: C₁₉H₁₅ClN₃+

SMILES:

Clc1cc2[nH+]c(n(c2cc1)Cc1ccccc1)-c1ncccc1

InChI:

InChI=1/C19H14ClN3/c20-15-9-10-18-17(12-15)22-19(16-8-4-5-11-21-16)23(18)13-14-6-2-1-3-7-14/h1-12H,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.859 kcal/mol

Physical Properties
Molecular Weight: 320.803 g/mol	logS: -5.57271	SlogP: 4.4855	Reactive groups: 0

Topological Properties
Globularity: 0.171859	Sterimol/B1: 2.097	Sterimol/B2: 2.46034	Sterimol/B3: 4.93882
Sterimol/B4: 7.82114	Sterimol/L: 14.6288

Surface and Volume Properties
Accessible surface: 536.724	Positive charged surface: 303.528	Negative charged surface: 233.196	Volume: 310.875
Hydrophobic surface: 483.884	Hydrophilic surface: 52.84

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

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Ions/Tautomers related molecules

MMs01605357
ENAMINE-ZINC05266427