MMsINC Database Search


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MMsINC code: MMs00013620

Type: Neutral
Formula: C₁₂H₉NO

SMILES:

Oc1c2c3c([nH]c2ccc1)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4182 kcal/mol

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

Topological Properties
Globularity: 0.00409537	Sterimol/B1: 2.13944	Sterimol/B2: 2.19021	Sterimol/B3: 3.22736
Sterimol/B4: 5.2176	Sterimol/L: 11.9264

Surface and Volume Properties
Accessible surface: 373.728	Positive charged surface: 198.766	Negative charged surface: 164.106	Volume: 178.5
Hydrophobic surface: 309.541	Hydrophilic surface: 64.187

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.