MMsINC Database Search


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MMsINC code: MMs02815802

Type: Neutral
Formula: C₁₃H₁₃NO

SMILES:

O=C(Cc1nc2c(cc1)cccc2)CC

InChI:

InChI=1/C13H13NO/c1-2-12(15)9-11-8-7-10-5-3-4-6-13(10)14-11/h3-8H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3806 kcal/mol

Physical Properties
Molecular Weight: 199.253 g/mol	logS: -2.70185	SlogP: 2.75637	Reactive groups: 1

Topological Properties
Globularity: 0.0475382	Sterimol/B1: 2.52605	Sterimol/B2: 3.13756	Sterimol/B3: 4.05732
Sterimol/B4: 5.60111	Sterimol/L: 13.9758

Surface and Volume Properties
Accessible surface: 430.058	Positive charged surface: 266.305	Negative charged surface: 158.346	Volume: 206
Hydrophobic surface: 371.749	Hydrophilic surface: 58.309

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.