MMsINC Database Search


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MMsINC code: MMs02828324

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O=C(Cn1c2c(nc1C(=O)C)cccc2)c1ccccc1

InChI:

InChI=1/C17H14N2O2/c1-12(20)17-18-14-9-5-6-10-15(14)19(17)11-16(21)13-7-3-2-4-8-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6923 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.94193	SlogP: 3.3882	Reactive groups: 0

Topological Properties
Globularity: 0.0925405	Sterimol/B1: 2.26901	Sterimol/B2: 3.68353	Sterimol/B3: 3.7655
Sterimol/B4: 9.4645	Sterimol/L: 14.6827

Surface and Volume Properties
Accessible surface: 512.748	Positive charged surface: 279.654	Negative charged surface: 233.094	Volume: 271.25
Hydrophobic surface: 443.026	Hydrophilic surface: 69.722

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.