MMsINC Database Search


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MMsINC code: MMs00844906

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

Oc1c2ncccc2c(cc1C)C

InChI:

InChI=1/C11H11NO/c1-7-6-8(2)11(13)10-9(7)4-3-5-12-10/h3-6,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2436 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.24586	SlogP: 2.55724	Reactive groups: 0

Topological Properties
Globularity: 0.029498	Sterimol/B1: 2.15257	Sterimol/B2: 2.36946	Sterimol/B3: 2.49893
Sterimol/B4: 7.14498	Sterimol/L: 10.9427

Surface and Volume Properties
Accessible surface: 369.057	Positive charged surface: 240.182	Negative charged surface: 123.564	Volume: 176.625
Hydrophobic surface: 309.174	Hydrophilic surface: 59.883

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.