MMsINC Database Search


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MMsINC code: MMs03227952

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

Oc1cc(ccc1)\C=C\C(=O)c1ccncc1

InChI:

InChI=1/C14H11NO2/c16-13-3-1-2-11(10-13)4-5-14(17)12-6-8-15-9-7-12/h1-10,16H/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3783 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -2.34342	SlogP: 2.6833	Reactive groups: 1

Topological Properties
Globularity: 0.00171474	Sterimol/B1: 2.15237	Sterimol/B2: 2.19959	Sterimol/B3: 2.564
Sterimol/B4: 5.81159	Sterimol/L: 15.1858

Surface and Volume Properties
Accessible surface: 450.537	Positive charged surface: 261.23	Negative charged surface: 189.307	Volume: 221.625
Hydrophobic surface: 348.876	Hydrophilic surface: 101.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.