MMsINC Database Search


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MMsINC code: MMs03084736

Type: Neutral
Formula: C₁₈H₁₂N₂O₃

SMILES:

Oc1cc(ccc1O)C(=O)\C(=C/c1cc2c([nH]cc2)cc1)\C#N

InChI:

InChI=1/C18H12N2O3/c19-10-14(18(23)13-2-4-16(21)17(22)9-13)8-11-1-3-15-12(7-11)5-6-20-15/h1-9,20-22H/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9187 kcal/mol

Physical Properties
Molecular Weight: 304.305 g/mol	logS: -3.91647	SlogP: 3.36898	Reactive groups: 1

Topological Properties
Globularity: 0.101122	Sterimol/B1: 3.80461	Sterimol/B2: 3.87682	Sterimol/B3: 4.99689
Sterimol/B4: 7.11223	Sterimol/L: 13.5846

Surface and Volume Properties
Accessible surface: 523.706	Positive charged surface: 269.146	Negative charged surface: 250.12	Volume: 279.75
Hydrophobic surface: 277.909	Hydrophilic surface: 245.797

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.