MMsINC Database Search


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MMsINC code: MMs02406344

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

O=C(\C=C\c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H13NO/c19-17(11-10-13-6-2-1-3-7-13)15-12-18-16-9-5-4-8-14(15)16/h1-12,18H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5141 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.25341	SlogP: 4.064	Reactive groups: 1

Topological Properties
Globularity: 1.15179e-06	Sterimol/B1: 2.09812	Sterimol/B2: 2.10808	Sterimol/B3: 3.7209
Sterimol/B4: 4.44668	Sterimol/L: 16.7558

Surface and Volume Properties
Accessible surface: 494.967	Positive charged surface: 240.689	Negative charged surface: 248.281	Volume: 250.875
Hydrophobic surface: 415.65	Hydrophilic surface: 79.317

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