MMsINC Database Search


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MMsINC code: MMs01876301

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₄

SMILES:

Clc1cc(-c2n[nH]c(c2)C(=O)Nc2cc(OC)ccc2OC)c(O)cc1

InChI:

InChI=1/C18H16ClN3O4/c1-25-11-4-6-17(26-2)14(8-11)20-18(24)15-9-13(21-22-15)12-7-10(19)3-5-16(12)23/h3-9,23H,1-2H3,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.581 kcal/mol

Physical Properties
Molecular Weight: 373.796 g/mol	logS: -4.81211	SlogP: 3.7052	Reactive groups: 0

Topological Properties
Globularity: 0.0137008	Sterimol/B1: 2.55124	Sterimol/B2: 2.55654	Sterimol/B3: 3.49205
Sterimol/B4: 9.03884	Sterimol/L: 17.9394

Surface and Volume Properties
Accessible surface: 626.268	Positive charged surface: 383.041	Negative charged surface: 243.226	Volume: 328
Hydrophobic surface: 472.507	Hydrophilic surface: 153.761

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: no related molecules available.