MMsINC Database Search


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MMsINC code: MMs01807780

Type: Tautomer
Formula: C₂₂H₁₆ClN₃O₃

SMILES:

Clc1ccc(nc1)N\C=C/1\c2c(cccc2)C(=O)N(C\1=O)c1cc(OC)ccc1

InChI:

InChI=1/C22H16ClN3O3/c1-29-16-6-4-5-15(11-16)26-21(27)18-8-3-2-7-17(18)19(22(26)28)13-25-20-10-9-14(23)12-24-20/h2-13H,1H3,(H,24,25)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.608 kcal/mol

Physical Properties
Molecular Weight: 405.841 g/mol	logS: -5.46934	SlogP: 4.3836	Reactive groups: 0

Topological Properties
Globularity: 0.0566607	Sterimol/B1: 2.45169	Sterimol/B2: 3.73053	Sterimol/B3: 5.76949
Sterimol/B4: 8.80463	Sterimol/L: 18.9256

Surface and Volume Properties
Accessible surface: 652.907	Positive charged surface: 349.599	Negative charged surface: 303.308	Volume: 360
Hydrophobic surface: 555.329	Hydrophilic surface: 97.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01807779
IBS-ZINC02223428