MMsINC Database Search


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MMsINC code: MMs01746374

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₂

SMILES:

Clc1ccccc1-c1nc(cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9542 kcal/mol

Physical Properties
Molecular Weight: 336.778 g/mol	logS: -5.92744	SlogP: 4.8231	Reactive groups: 0

Topological Properties
Globularity: 0.0433555	Sterimol/B1: 2.11316	Sterimol/B2: 2.81801	Sterimol/B3: 4.2045
Sterimol/B4: 10.6513	Sterimol/L: 14.7187

Surface and Volume Properties
Accessible surface: 560.199	Positive charged surface: 298.476	Negative charged surface: 247.412	Volume: 303.75
Hydrophobic surface: 498.479	Hydrophilic surface: 61.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.