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MMsINC code: MMs01315959

Type: Tautomer
Formula: C₁₃H₁₈ClN₃

SMILES:

Clc1ccc(NNC=2CCN(CC=2)CC)cc1

InChI:

InChI=1/C13H18ClN3/c1-2-17-9-7-13(8-10-17)16-15-12-5-3-11(14)4-6-12/h3-7,15-16H,2,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7966 kcal/mol

Physical Properties
Molecular Weight: 251.761 g/mol	logS: -2.25858	SlogP: 2.866	Reactive groups: 0

Topological Properties
Globularity: 0.0263654	Sterimol/B1: 2.53893	Sterimol/B2: 2.76069	Sterimol/B3: 3.79827
Sterimol/B4: 5.24304	Sterimol/L: 17.2958

Surface and Volume Properties
Accessible surface: 497.706	Positive charged surface: 300.8	Negative charged surface: 196.906	Volume: 250
Hydrophobic surface: 432.163	Hydrophilic surface: 65.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs01315958
ENAMINE-ZINC03225800