MMsINC Database Search


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MMsINC code: MMs02176134

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

Oc1cc2c(cc(N)cc2)cc1

InChI:

InChI=1/C10H9NO/c11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-6,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0665 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -2.62169	SlogP: 2.1276	Reactive groups: 0

Topological Properties
Globularity: 0.00461481	Sterimol/B1: 2.16547	Sterimol/B2: 2.17539	Sterimol/B3: 2.53858
Sterimol/B4: 5.82406	Sterimol/L: 11.4155

Surface and Volume Properties
Accessible surface: 347.159	Positive charged surface: 201.571	Negative charged surface: 134.516	Volume: 157.5
Hydrophobic surface: 233.268	Hydrophilic surface: 113.891

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.