MMsINC Database Search


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MMsINC code: MMs02100243

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1cc(C#N)c(Oc2ccc(OC)cc2)nc1

InChI:

InChI=1/C19H13ClN2O2/c1-23-17-6-8-18(9-7-17)24-19-14(11-21)10-15(12-22-19)13-2-4-16(20)5-3-13/h2-10,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7865 kcal/mol

Physical Properties
Molecular Weight: 336.778 g/mol	logS: -5.78269	SlogP: 5.07458	Reactive groups: 0

Topological Properties
Globularity: 0.037985	Sterimol/B1: 2.84013	Sterimol/B2: 3.32027	Sterimol/B3: 4.46905
Sterimol/B4: 8.37025	Sterimol/L: 18.5524

Surface and Volume Properties
Accessible surface: 584.067	Positive charged surface: 308.247	Negative charged surface: 266.22	Volume: 308.75
Hydrophobic surface: 489.419	Hydrophilic surface: 94.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.