MMsINC Database Search


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MMsINC code: MMs00489574

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

OC1(c2c(N(C)C1=O)cccc2)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4353 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.45864	SlogP: 2.6917	Reactive groups: 0

Topological Properties
Globularity: 0.381205	Sterimol/B1: 2.80235	Sterimol/B2: 3.20467	Sterimol/B3: 6.15482
Sterimol/B4: 6.89968	Sterimol/L: 11.7236

Surface and Volume Properties
Accessible surface: 480.306	Positive charged surface: 279.639	Negative charged surface: 198.248	Volume: 264.5
Hydrophobic surface: 369.448	Hydrophilic surface: 110.858

Pharmacophoric Properties
Hydrogen bond donors: 2	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.