MMsINC Database Search


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MMsINC code: MMs00012836

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

Oc1cc2[nH]c3c(c2cc1)cccc3

InChI:

InChI=1/C12H9NO/c14-8-5-6-10-9-3-1-2-4-11(9)13-12(10)7-8/h1-7,13-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4469 kcal/mol

Physical Properties
Molecular Weight: 183.21 g/mol	logS: -3.15951	SlogP: 3.0267	Reactive groups: 0

Topological Properties
Globularity: 0.00353579	Sterimol/B1: 2.097	Sterimol/B2: 2.2644	Sterimol/B3: 2.96634
Sterimol/B4: 5.01527	Sterimol/L: 12.4971

Surface and Volume Properties
Accessible surface: 378.771	Positive charged surface: 198.46	Negative charged surface: 169.455	Volume: 178.75
Hydrophobic surface: 304.109	Hydrophilic surface: 74.662

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.