MMsINC Database Search


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MMsINC code: MMs00603519

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C17H16N2O3/c1-22-15-9-5-8-14(12-15)17(21)19-18-16(20)11-10-13-6-3-2-4-7-13/h2-12H,1H3,(H,18,20)(H,19,21)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1431 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.1396	SlogP: 2.1696	Reactive groups: 0

Topological Properties
Globularity: 0.00139805	Sterimol/B1: 2.3746	Sterimol/B2: 2.3755	Sterimol/B3: 3.30099
Sterimol/B4: 5.05961	Sterimol/L: 20.6288

Surface and Volume Properties
Accessible surface: 567.791	Positive charged surface: 317.585	Negative charged surface: 250.207	Volume: 287.125
Hydrophobic surface: 456.41	Hydrophilic surface: 111.381

Pharmacophoric Properties
Hydrogen bond donors: 2	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.