MMsINC Database Search


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MMsINC code: MMs02470440

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C(\C=C\c1ccccc1)/C

InChI:

InChI=1/C17H16N2O2/c1-13(7-8-14-5-3-2-4-6-14)18-19-17(21)15-9-11-16(20)12-10-15/h2-12,20H,1H3,(H,19,21)/b8-7+,18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.167 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.98818	SlogP: 3.2113	Reactive groups: 0

Topological Properties
Globularity: 0.00493505	Sterimol/B1: 2.08619	Sterimol/B2: 2.31588	Sterimol/B3: 2.48597
Sterimol/B4: 9.08607	Sterimol/L: 16.0599

Surface and Volume Properties
Accessible surface: 544.73	Positive charged surface: 281.865	Negative charged surface: 262.865	Volume: 279.125
Hydrophobic surface: 426.323	Hydrophilic surface: 118.407

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.