MMsINC Database Search


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MMsINC code: MMs02235448

Type: Neutral
Formula: C₁₇H₁₁NO

SMILES:

Oc1cc2c(c3c(nccc3)c3c2cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1771 kcal/mol

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

Topological Properties
Globularity: 0.00336011	Sterimol/B1: 2.16563	Sterimol/B2: 2.18855	Sterimol/B3: 2.52775
Sterimol/B4: 9.2439	Sterimol/L: 12.4021

Surface and Volume Properties
Accessible surface: 442.847	Positive charged surface: 235.917	Negative charged surface: 179.252	Volume: 236.5
Hydrophobic surface: 377.162	Hydrophilic surface: 65.685

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.