MMsINC Database Search


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MMsINC code: MMs02426574

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O(\N=C(\c1ccccc1)/c1cccnc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C19H15N3O2/c23-19(21-17-11-5-2-6-12-17)24-22-18(15-8-3-1-4-9-15)16-10-7-13-20-14-16/h1-14H,(H,21,23)/b22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.648 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -4.38796	SlogP: 4.0827	Reactive groups: 0

Topological Properties
Globularity: 0.024086	Sterimol/B1: 2.53115	Sterimol/B2: 2.68973	Sterimol/B3: 2.90624
Sterimol/B4: 9.95063	Sterimol/L: 16.2404

Surface and Volume Properties
Accessible surface: 579.713	Positive charged surface: 341.329	Negative charged surface: 238.384	Volume: 304.875
Hydrophobic surface: 501.841	Hydrophilic surface: 77.872

Pharmacophoric Properties
Hydrogen bond donors: 1	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.