MMsINC Database Search


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MMsINC code: MMs03923485

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8075 kcal/mol

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

Topological Properties
Globularity: 0.0434069	Sterimol/B1: 2.38968	Sterimol/B2: 2.46163	Sterimol/B3: 3.40284
Sterimol/B4: 6.04922	Sterimol/L: 14.1654

Surface and Volume Properties
Accessible surface: 437.146	Positive charged surface: 271.39	Negative charged surface: 165.756	Volume: 218.75
Hydrophobic surface: 356.37	Hydrophilic surface: 80.776

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.