MMsINC Database Search


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MMsINC code: MMs00595959

Type: Ionized
Formula: C₁₇H₁₃N₂O₃-

SMILES:

O=C([O-])c1ccccc1Nc1c2c(n(c1)C(=O)C)cccc2

InChI:

InChI=1/C17H14N2O3/c1-11(20)19-10-15(12-6-3-5-9-16(12)19)18-14-8-4-2-7-13(14)17(21)22/h2-10,18H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4139 kcal/mol

Physical Properties
Molecular Weight: 293.302 g/mol	logS: -3.81363	SlogP: 2.4085	Reactive groups: 0

Topological Properties
Globularity: 0.027452	Sterimol/B1: 2.30102	Sterimol/B2: 2.60094	Sterimol/B3: 3.26708
Sterimol/B4: 9.05813	Sterimol/L: 13.8874

Surface and Volume Properties
Accessible surface: 505.767	Positive charged surface: 245.91	Negative charged surface: 254.416	Volume: 273.375
Hydrophobic surface: 381.696	Hydrophilic surface: 124.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00595958
CHEMBRIDGE-ZINC00210109