MMsINC Database Search


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MMsINC code: MMs02544742

Type: Neutral
Formula: C₁₂H₁₁NO

SMILES:

Oc1cc(ccc1)-c1ccc(N)cc1

InChI:

InChI=1/C12H11NO/c13-11-6-4-9(5-7-11)10-2-1-3-12(14)8-10/h1-8,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8531 kcal/mol

Physical Properties
Molecular Weight: 185.226 g/mol	logS: -3.17019	SlogP: 2.6414	Reactive groups: 0

Topological Properties
Globularity: 0.00264486	Sterimol/B1: 2.17304	Sterimol/B2: 2.18706	Sterimol/B3: 2.45428
Sterimol/B4: 5.29624	Sterimol/L: 12.9069

Surface and Volume Properties
Accessible surface: 394.041	Positive charged surface: 217.011	Negative charged surface: 165.958	Volume: 187.25
Hydrophobic surface: 280.28	Hydrophilic surface: 113.761

Pharmacophoric Properties
Hydrogen bond donors: 2	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.