MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01541401

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₄

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2nc3n(c2)C=CC=C3)C)c(OC)cc1

InChI:

InChI=1/C18H16ClN3O4/c1-11(17(23)21-13-9-12(19)6-7-15(13)25-2)26-18(24)14-10-22-8-4-3-5-16(22)20-14/h3-11H,1-2H3,(H,21,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.882 kcal/mol

Physical Properties
Molecular Weight: 373.796 g/mol	logS: -4.25868	SlogP: 3.2266	Reactive groups: 0

Topological Properties
Globularity: 0.0503745	Sterimol/B1: 2.20228	Sterimol/B2: 2.51748	Sterimol/B3: 6.08169
Sterimol/B4: 8.04674	Sterimol/L: 18.6532

Surface and Volume Properties
Accessible surface: 634.228	Positive charged surface: 346.462	Negative charged surface: 287.766	Volume: 330.25
Hydrophobic surface: 501.108	Hydrophilic surface: 133.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules: no related molecules available.