MMsINC Database Search


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MMsINC code: MMs00089956

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N/c1cc(ccc1)C)cccc2

InChI:

InChI=1/C17H14N2O2/c1-11-5-4-7-13(9-11)19-17-14(16(18)20)10-12-6-2-3-8-15(12)21-17/h2-10H,1H3,(H2,18,20)/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7467 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -5.4517	SlogP: 2.98632	Reactive groups: 0

Topological Properties
Globularity: 0.111457	Sterimol/B1: 2.15621	Sterimol/B2: 4.98866	Sterimol/B3: 5.5959
Sterimol/B4: 6.74193	Sterimol/L: 13.7277

Surface and Volume Properties
Accessible surface: 513.298	Positive charged surface: 296.679	Negative charged surface: 216.618	Volume: 268.75
Hydrophobic surface: 408.479	Hydrophilic surface: 104.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.