MMsINC Database Search


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MMsINC code: MMs00114329

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

o1cccc1C(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H15N3O2/c1-12-8-9-13(18-20-14-5-2-3-6-15(14)21-18)11-16(12)22-19(23)17-7-4-10-24-17/h2-11H,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6712 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -6.37227	SlogP: 4.38362	Reactive groups: 0

Topological Properties
Globularity: 0.00795957	Sterimol/B1: 2.49384	Sterimol/B2: 2.52652	Sterimol/B3: 2.59208
Sterimol/B4: 8.93362	Sterimol/L: 17.5221

Surface and Volume Properties
Accessible surface: 579.353	Positive charged surface: 311.771	Negative charged surface: 267.583	Volume: 301.625
Hydrophobic surface: 501.663	Hydrophilic surface: 77.69

Pharmacophoric Properties
Hydrogen bond donors: 3	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.