MMsINC Database Search


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MMsINC code: MMs03964778

Type: Ionized
Formula: C₁₅H₁₃N₂O₃-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1cccc(N)c1C

InChI:

InChI=1/C15H14N2O3/c1-9-10(6-4-7-12(9)16)14(18)17-13-8-3-2-5-11(13)15(19)20/h2-8H,16H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5383 kcal/mol

Physical Properties
Molecular Weight: 269.28 g/mol	logS: -3.46607	SlogP: 1.19302	Reactive groups: 0

Topological Properties
Globularity: 0.0345824	Sterimol/B1: 2.17023	Sterimol/B2: 2.35762	Sterimol/B3: 3.4047
Sterimol/B4: 6.90599	Sterimol/L: 14.8682

Surface and Volume Properties
Accessible surface: 485.063	Positive charged surface: 264.807	Negative charged surface: 220.256	Volume: 251.625
Hydrophobic surface: 334.768	Hydrophilic surface: 150.295

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

search links for this molecule:

Parent related molecule:

MMs03964777
VITASM-ZINC04749460