MMsINC Database Search


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MMsINC code: MMs01729336

Type: Neutral
Formula: C₁₆H₁₇ClN₄

SMILES:

Clc1ccc(N2CCN(\N=C\c3ccncc3)CC2)cc1

InChI:

InChI=1/C16H17ClN4/c17-15-1-3-16(4-2-15)20-9-11-21(12-10-20)19-13-14-5-7-18-8-6-14/h1-8,13H,9-12H2/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.314 kcal/mol

Physical Properties
Molecular Weight: 300.793 g/mol	logS: -2.60537	SlogP: 2.8911	Reactive groups: 0

Topological Properties
Globularity: 0.0503865	Sterimol/B1: 3.23396	Sterimol/B2: 3.61377	Sterimol/B3: 3.9232
Sterimol/B4: 5.10529	Sterimol/L: 17.9323

Surface and Volume Properties
Accessible surface: 550.79	Positive charged surface: 363.399	Negative charged surface: 187.391	Volume: 287.875
Hydrophobic surface: 500.747	Hydrophilic surface: 50.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs01729337
IBS-ZINC00072553