MMsINC Database Search


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MMsINC code: MMs00941790

Type: Tautomer
Formula: C₁₇H₁₆ClN₃

SMILES:

Clc1ccc(cc1)-c1n(C)c(nc1)NCc1ccccc1

InChI:

InChI=1/C17H16ClN3/c1-21-16(14-7-9-15(18)10-8-14)12-20-17(21)19-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2174 kcal/mol

Physical Properties
Molecular Weight: 297.789 g/mol	logS: -5.17868	SlogP: 4.9782	Reactive groups: 0

Topological Properties
Globularity: 0.0426125	Sterimol/B1: 2.43603	Sterimol/B2: 3.44807	Sterimol/B3: 3.94093
Sterimol/B4: 5.86136	Sterimol/L: 18.5766

Surface and Volume Properties
Accessible surface: 547.284	Positive charged surface: 314.899	Negative charged surface: 232.386	Volume: 288.25
Hydrophobic surface: 507.439	Hydrophilic surface: 39.845

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00941789
CHEMDIV-ZINC04678699