MMsINC Database Search


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MMsINC code: MMs00021025

Type: Neutral
Formula: C₁₅H₁₃NO

SMILES:

O=C1N(c2c(cccc2)C1C)c1ccccc1

InChI:

InChI=1/C15H13NO/c1-11-13-9-5-6-10-14(13)16(15(11)17)12-7-3-2-4-8-12/h2-11H,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2637 kcal/mol

Physical Properties
Molecular Weight: 223.275 g/mol	logS: -3.69048	SlogP: 3.4684	Reactive groups: 0

Topological Properties
Globularity: 0.101899	Sterimol/B1: 2.51831	Sterimol/B2: 2.95978	Sterimol/B3: 3.56188
Sterimol/B4: 7.50347	Sterimol/L: 12.4664

Surface and Volume Properties
Accessible surface: 438.782	Positive charged surface: 247.044	Negative charged surface: 191.737	Volume: 226.25
Hydrophobic surface: 385.333	Hydrophilic surface: 53.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.