MMsINC Database Search


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MMsINC code: MMs00489231

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

O=C1CCNc2c1cc1c(c2)cccc1

InChI:

InChI=1/C13H11NO/c15-13-5-6-14-12-8-10-4-2-1-3-9(10)7-11(12)13/h1-4,7-8,14H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0233 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -3.39489	SlogP: 2.8381	Reactive groups: 0

Topological Properties
Globularity: 0.021366	Sterimol/B1: 2.91975	Sterimol/B2: 2.92229	Sterimol/B3: 3.65694
Sterimol/B4: 4.65441	Sterimol/L: 12.1311

Surface and Volume Properties
Accessible surface: 397.925	Positive charged surface: 235.988	Negative charged surface: 150.866	Volume: 196.25
Hydrophobic surface: 322.43	Hydrophilic surface: 75.495

Pharmacophoric Properties
Hydrogen bond donors: 1	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.