MMsINC Database Search


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MMsINC code: MMs02766827

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₃

SMILES:

Clc1cc(NC(=O)NC(=O)\C(=C/c2ccc(OC)cc2)\C#N)ccc1

InChI:

InChI=1/C18H14ClN3O3/c1-25-16-7-5-12(6-8-16)9-13(11-20)17(23)22-18(24)21-15-4-2-3-14(19)10-15/h2-10H,1H3,(H2,21,22,23,24)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9086 kcal/mol

Physical Properties
Molecular Weight: 355.781 g/mol	logS: -5.26085	SlogP: 3.60388	Reactive groups: 0

Topological Properties
Globularity: 0.0394478	Sterimol/B1: 2.50479	Sterimol/B2: 3.0111	Sterimol/B3: 3.5745
Sterimol/B4: 10.1169	Sterimol/L: 17.6032

Surface and Volume Properties
Accessible surface: 603.677	Positive charged surface: 330.309	Negative charged surface: 273.368	Volume: 317.75
Hydrophobic surface: 450.655	Hydrophilic surface: 153.022

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.