MMsINC Database Search


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MMsINC code: MMs02809675

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₂

SMILES:

Clc1ccccc1\N=C\c1ccc(OC(=O)c2ccncc2)cc1

InChI:

InChI=1/C19H13ClN2O2/c20-17-3-1-2-4-18(17)22-13-14-5-7-16(8-6-14)24-19(23)15-9-11-21-12-10-15/h1-13H/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9917 kcal/mol

Physical Properties
Molecular Weight: 336.778 g/mol	logS: -4.89983	SlogP: 4.7048	Reactive groups: 0

Topological Properties
Globularity: 0.0343052	Sterimol/B1: 2.55008	Sterimol/B2: 3.32766	Sterimol/B3: 3.47354
Sterimol/B4: 6.01452	Sterimol/L: 19.7588

Surface and Volume Properties
Accessible surface: 592.779	Positive charged surface: 333.084	Negative charged surface: 259.696	Volume: 313.125
Hydrophobic surface: 532.979	Hydrophilic surface: 59.8

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.