MMsINC Database Search


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MMsINC code: MMs01177518

Type: Tautomer
Formula: C₁₇H₁₈ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CNCc2occc2)c1C

InChI:

InChI=1/C17H18ClN3O3/c1-12-14(18)5-2-6-15(12)21-11-20(10-17(21)23)16(22)9-19-8-13-4-3-7-24-13/h2-7,19H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7468 kcal/mol

Physical Properties
Molecular Weight: 347.802 g/mol	logS: -3.58307	SlogP: 2.43032	Reactive groups: 0

Topological Properties
Globularity: 0.0519977	Sterimol/B1: 2.21017	Sterimol/B2: 3.21595	Sterimol/B3: 4.30774
Sterimol/B4: 6.1897	Sterimol/L: 19.0073

Surface and Volume Properties
Accessible surface: 602.874	Positive charged surface: 322.813	Negative charged surface: 280.061	Volume: 317.375
Hydrophobic surface: 485.46	Hydrophilic surface: 117.414

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01177517
COMGENEX-ZINC06670514