MMsINC Database Search


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MMsINC code: MMs02138215

Type: Neutral
Formula: C₁₆H₁₁NO

SMILES:

O=C(c1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C16H11NO/c18-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17-15/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.206 kcal/mol

Physical Properties
Molecular Weight: 233.27 g/mol	logS: -4.19915	SlogP: 3.4658	Reactive groups: 0

Topological Properties
Globularity: 0.00168454	Sterimol/B1: 2.23677	Sterimol/B2: 2.2746	Sterimol/B3: 3.16847
Sterimol/B4: 6.24229	Sterimol/L: 14.1284

Surface and Volume Properties
Accessible surface: 439.085	Positive charged surface: 221.298	Negative charged surface: 213.332	Volume: 231.75
Hydrophobic surface: 387.073	Hydrophilic surface: 52.012

Pharmacophoric Properties
Hydrogen bond donors: 0	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.