MMsINC Database Search


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MMsINC code: MMs00101430

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

Oc1nc2c(cccc2)c(-c2ccccc2)c1C(=O)C

InChI:

InChI=1/C17H13NO2/c1-11(19)15-16(12-7-3-2-4-8-12)13-9-5-6-10-14(13)18-17(15)20/h2-10H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6669 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.66138	SlogP: 3.81	Reactive groups: 0

Topological Properties
Globularity: 0.104189	Sterimol/B1: 1.969	Sterimol/B2: 3.28868	Sterimol/B3: 3.51211
Sterimol/B4: 8.81544	Sterimol/L: 12.2012

Surface and Volume Properties
Accessible surface: 463.356	Positive charged surface: 266.37	Negative charged surface: 191.162	Volume: 253.875
Hydrophobic surface: 377.159	Hydrophilic surface: 86.197

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.