MMsINC Database Search


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MMsINC code: MMs02126082

Type: Neutral
Formula: C₁₈H₁₂N₂O₃

SMILES:

Oc1cc(ccc1O)C(=O)\C(=C\c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C18H12N2O3/c19-9-12(18(23)11-5-6-16(21)17(22)8-11)7-13-10-20-15-4-2-1-3-14(13)15/h1-8,10,20-22H/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.755 kcal/mol

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

Topological Properties
Globularity: 0.0071731	Sterimol/B1: 2.38354	Sterimol/B2: 2.88178	Sterimol/B3: 3.00217
Sterimol/B4: 5.63121	Sterimol/L: 17.3238

Surface and Volume Properties
Accessible surface: 526.545	Positive charged surface: 266.002	Negative charged surface: 254.729	Volume: 281.5
Hydrophobic surface: 313.961	Hydrophilic surface: 212.584

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.