MMsINC Database Search


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MMsINC code: MMs03546659

Type: Ionized
Formula: C₁₃H₁₁N₂O₃-

SMILES:

O=C([O-])CNC(=O)\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H12N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-7,14H,8H2,(H,15,16)(H,17,18)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9523 kcal/mol

Physical Properties
Molecular Weight: 243.242 g/mol	logS: -2.58302	SlogP: 0.0472	Reactive groups: 0

Topological Properties
Globularity: 0.00346984	Sterimol/B1: 2.37442	Sterimol/B2: 2.37497	Sterimol/B3: 2.49681
Sterimol/B4: 5.97811	Sterimol/L: 16.9183

Surface and Volume Properties
Accessible surface: 473.088	Positive charged surface: 228.44	Negative charged surface: 238.804	Volume: 228.5
Hydrophobic surface: 277.525	Hydrophilic surface: 195.563

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:

MMs03546658
PUBCHEM-ZINC06117641