MMsINC Database Search


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MMsINC code: MMs00593594

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

o1c2c(nc1-c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C14H11NO2/c1-16-11-8-6-10(7-9-11)14-15-12-4-2-3-5-13(12)17-14/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2771 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -4.75093	SlogP: 3.5034	Reactive groups: 0

Topological Properties
Globularity: 0.0037168	Sterimol/B1: 2.37434	Sterimol/B2: 2.37605	Sterimol/B3: 3.53491
Sterimol/B4: 4.68902	Sterimol/L: 15.8636

Surface and Volume Properties
Accessible surface: 449.214	Positive charged surface: 282.563	Negative charged surface: 166.651	Volume: 220.25
Hydrophobic surface: 400.325	Hydrophilic surface: 48.889

Pharmacophoric Properties
Hydrogen bond donors: 0	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.