MMsINC Database Search


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MMsINC code: MMs01592493

Type: Neutral
Formula: C₁₈H₁₂ClN₃O₂

SMILES:

Clc1cc(NC(=O)\C(=C/c2ccc(cc2)C#N)\C#N)ccc1OC

InChI:

InChI=1/C18H12ClN3O2/c1-24-17-7-6-15(9-16(17)19)22-18(23)14(11-21)8-12-2-4-13(10-20)5-3-12/h2-9H,1H3,(H,22,23)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5928 kcal/mol

Physical Properties
Molecular Weight: 337.766 g/mol	logS: -5.38325	SlogP: 3.76597	Reactive groups: 0

Topological Properties
Globularity: 0.0106171	Sterimol/B1: 2.42694	Sterimol/B2: 3.70412	Sterimol/B3: 3.77372
Sterimol/B4: 5.42631	Sterimol/L: 20.5984

Surface and Volume Properties
Accessible surface: 592.188	Positive charged surface: 300.424	Negative charged surface: 291.764	Volume: 308.125
Hydrophobic surface: 416.578	Hydrophilic surface: 175.61

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

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Ions/Tautomers related molecules: no related molecules available.