MMsINC Database Search


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MMsINC code: MMs03917988

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

Oc1ccc(cc1)C(=O)\C=C/c1cccnc1

InChI:

InChI=1/C14H11NO2/c16-13-6-4-12(5-7-13)14(17)8-3-11-2-1-9-15-10-11/h1-10,16H/b8-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8982 kcal/mol

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

Topological Properties
Globularity: 0.0371674	Sterimol/B1: 2.33023	Sterimol/B2: 3.37923	Sterimol/B3: 3.6847
Sterimol/B4: 4.83978	Sterimol/L: 14.4095

Surface and Volume Properties
Accessible surface: 441.201	Positive charged surface: 265.663	Negative charged surface: 175.538	Volume: 219.125
Hydrophobic surface: 360.708	Hydrophilic surface: 80.493

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.