MMsINC Database Search


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MMsINC code: MMs02843746

Type: Ionized
Formula: C₁₇H₁₃N₂O₃-

SMILES:

O=C([O-])c1ccccc1NC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H14N2O3/c20-16(19-15-8-4-2-6-13(15)17(21)22)9-11-10-18-14-7-3-1-5-12(11)14/h1-8,10,18H,9H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1833 kcal/mol

Physical Properties
Molecular Weight: 293.302 g/mol	logS: -3.93609	SlogP: 1.71257	Reactive groups: 0

Topological Properties
Globularity: 0.088396	Sterimol/B1: 2.33197	Sterimol/B2: 2.9531	Sterimol/B3: 5.20978
Sterimol/B4: 5.49311	Sterimol/L: 15.6905

Surface and Volume Properties
Accessible surface: 528.917	Positive charged surface: 269.408	Negative charged surface: 255.799	Volume: 274
Hydrophobic surface: 375.819	Hydrophilic surface: 153.098

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02843745
PUBCHEM-ZINC02001656