MMsINC Database Search


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MMsINC code: MMs00855431

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC1(c2c(NC1=O)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C17H14N2O2/c1-10-15(11-6-2-4-8-13(11)18-10)17(21)12-7-3-5-9-14(12)19-16(17)20/h2-9,18,21H,1H3,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0176 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.87802	SlogP: 2.97582	Reactive groups: 0

Topological Properties
Globularity: 0.221233	Sterimol/B1: 2.08669	Sterimol/B2: 3.71326	Sterimol/B3: 4.58532
Sterimol/B4: 8.50759	Sterimol/L: 11.7101

Surface and Volume Properties
Accessible surface: 477.52	Positive charged surface: 278.536	Negative charged surface: 196.373	Volume: 262.125
Hydrophobic surface: 353.323	Hydrophilic surface: 124.197

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.