MMsINC Database Search


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MMsINC code: MMs02688508

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O=C(n1ncc(c1)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C20H15N3O/c1-14-12-21-23(13-14)20(24)17-11-19(15-7-3-2-4-8-15)22-18-10-6-5-9-16(17)18/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.839 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -5.01433	SlogP: 4.09522	Reactive groups: 0

Topological Properties
Globularity: 0.00450504	Sterimol/B1: 2.29506	Sterimol/B2: 2.52864	Sterimol/B3: 5.85365
Sterimol/B4: 8.10147	Sterimol/L: 14.4794

Surface and Volume Properties
Accessible surface: 542.902	Positive charged surface: 303.949	Negative charged surface: 229.576	Volume: 304.75
Hydrophobic surface: 474.414	Hydrophilic surface: 68.488

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.