MMsINC Database Search


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MMsINC code: MMs00460521

Type: Ionized
Formula: C₁₆H₁₇ClN₃O₄-

SMILES:

Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(=O)[O-])C)C

InChI:

InChI=1/C16H18ClN3O4/c1-8(14(21)19-9(2)16(23)24)18-15(22)13-7-10-6-11(17)4-5-12(10)20(13)3/h4-9H,1-3H3,(H,18,22)(H,19,21)(H,23,24)/p-1/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1013 kcal/mol

Physical Properties
Molecular Weight: 350.782 g/mol	logS: -3.68541	SlogP: 0.5638	Reactive groups: 0

Topological Properties
Globularity: 0.0320331	Sterimol/B1: 2.38958	Sterimol/B2: 2.49405	Sterimol/B3: 4.60296
Sterimol/B4: 7.79323	Sterimol/L: 18.2389

Surface and Volume Properties
Accessible surface: 598.939	Positive charged surface: 305.001	Negative charged surface: 287.838	Volume: 315.5
Hydrophobic surface: 411.859	Hydrophilic surface: 187.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00460520
AURORAFEINCHEMIE-ZINC04000254