MMsINC Database Search


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MMsINC code: MMs00239867

Type: Neutral
Formula: C₁₉H₁₆ClN₃O

SMILES:

Clc1ccccc1Nc1ncc(cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C19H16ClN3O/c20-16-8-4-5-9-17(16)23-18-11-10-15(13-21-18)19(24)22-12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4403 kcal/mol

Physical Properties
Molecular Weight: 337.81 g/mol	logS: -4.70664	SlogP: 4.675	Reactive groups: 0

Topological Properties
Globularity: 0.0461543	Sterimol/B1: 2.97293	Sterimol/B2: 3.5996	Sterimol/B3: 3.79259
Sterimol/B4: 7.85505	Sterimol/L: 16.5694

Surface and Volume Properties
Accessible surface: 607.375	Positive charged surface: 325.744	Negative charged surface: 281.63	Volume: 318.25
Hydrophobic surface: 535.723	Hydrophilic surface: 71.652

Pharmacophoric Properties
Hydrogen bond donors: 2	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.