MMsINC Database Search


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MMsINC code: MMs02214845

Type: Neutral
Formula: C₁₇H₁₁NO

SMILES:

Oc1c2c3c(ncc2cc2c1cccc2)cccc3

InChI:

InChI=1/C17H11NO/c19-17-13-6-2-1-5-11(13)9-12-10-18-15-8-4-3-7-14(15)16(12)17/h1-10,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.675 kcal/mol

Physical Properties
Molecular Weight: 245.281 g/mol	logS: -5.36723	SlogP: 4.2468	Reactive groups: 0

Topological Properties
Globularity: 0.00230477	Sterimol/B1: 2.13701	Sterimol/B2: 2.15747	Sterimol/B3: 4.16899
Sterimol/B4: 5.06367	Sterimol/L: 14.2851

Surface and Volume Properties
Accessible surface: 448.257	Positive charged surface: 239.713	Negative charged surface: 180.866	Volume: 237.625
Hydrophobic surface: 397.795	Hydrophilic surface: 50.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.