MMsINC Database Search


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MMsINC code: MMs02846246

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

o1c2CCCCc2c2c1ccnc2

InChI:

InChI=1/C11H11NO/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h5-7H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7389 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.66088	SlogP: 2.70654	Reactive groups: 0

Topological Properties
Globularity: 0.0487766	Sterimol/B1: 2.78359	Sterimol/B2: 2.89796	Sterimol/B3: 2.98413
Sterimol/B4: 5.08359	Sterimol/L: 11.863

Surface and Volume Properties
Accessible surface: 363.236	Positive charged surface: 280.894	Negative charged surface: 76.2549	Volume: 173.5
Hydrophobic surface: 335.392	Hydrophilic surface: 27.844

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.