MMsINC Database Search


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MMsINC code: MMs00094248

Type: Neutral
Formula: C₁₅H₁₁NO

SMILES:

O(c1ccccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C15H11NO/c1-2-7-13(8-3-1)17-15-11-10-12-6-4-5-9-14(12)16-15/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2766 kcal/mol

Physical Properties
Molecular Weight: 221.259 g/mol	logS: -4.06739	SlogP: 4.0271	Reactive groups: 0

Topological Properties
Globularity: 0.0791772	Sterimol/B1: 3.47435	Sterimol/B2: 3.48827	Sterimol/B3: 3.66886
Sterimol/B4: 5.91036	Sterimol/L: 13.1484

Surface and Volume Properties
Accessible surface: 439.203	Positive charged surface: 244.007	Negative charged surface: 190.899	Volume: 221.875
Hydrophobic surface: 425.554	Hydrophilic surface: 13.649

Pharmacophoric Properties
Hydrogen bond donors: 0	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.