MMsINC Database Search


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MMsINC code: MMs00705875

Type: Tautomer
Formula: C₁₇H₁₉ClN₄

SMILES:

Clc1ccccc1CN1CCN(\N=C/c2ncccc2)CC1

InChI:

InChI=1/C17H19ClN4/c18-17-7-2-1-5-15(17)14-21-9-11-22(12-10-21)20-13-16-6-3-4-8-19-16/h1-8,13H,9-12,14H2/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.607 kcal/mol

Physical Properties
Molecular Weight: 314.82 g/mol	logS: -2.70233	SlogP: 3.1531	Reactive groups: 0

Topological Properties
Globularity: 0.127036	Sterimol/B1: 2.42974	Sterimol/B2: 3.97252	Sterimol/B3: 5.63479
Sterimol/B4: 5.98637	Sterimol/L: 14.2536

Surface and Volume Properties
Accessible surface: 545.081	Positive charged surface: 360.067	Negative charged surface: 185.015	Volume: 307.875
Hydrophobic surface: 498.316	Hydrophilic surface: 46.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Parent related molecule:

MMs00705874
CHEMBRIDGE-ZINC02276405