MMsINC Database Search


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MMsINC code: MMs02999358

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₂

SMILES:

Clc1cc(ccc1)-c1cc(C#N)c(Oc2ccccc2OC)nc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.663 kcal/mol

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

Topological Properties
Globularity: 0.131608	Sterimol/B1: 2.41356	Sterimol/B2: 4.18489	Sterimol/B3: 7.01169
Sterimol/B4: 7.3233	Sterimol/L: 16.1884

Surface and Volume Properties
Accessible surface: 587.255	Positive charged surface: 309.466	Negative charged surface: 266.376	Volume: 312.125
Hydrophobic surface: 502.948	Hydrophilic surface: 84.307

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.