MMsINC Database Search


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MMsINC code: MMs00834040

Type: Neutral
Formula: C₁₂H₉NO₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CO

InChI:

InChI=1/C12H9NO2/c14-7-13-10-6-2-4-8-3-1-5-9(11(8)10)12(13)15/h1-6,14H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8722 kcal/mol

Physical Properties
Molecular Weight: 199.209 g/mol	logS: -2.98422	SlogP: 1.7498	Reactive groups: 0

Topological Properties
Globularity: 0.0269334	Sterimol/B1: 2.35167	Sterimol/B2: 2.77521	Sterimol/B3: 3.25509
Sterimol/B4: 6.66626	Sterimol/L: 11.2812

Surface and Volume Properties
Accessible surface: 383.733	Positive charged surface: 216.721	Negative charged surface: 156.192	Volume: 184.5
Hydrophobic surface: 276.526	Hydrophilic surface: 107.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.