MMsINC Database Search


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MMsINC code: MMs01602605

Type: Neutral
Formula: C₁₃H₁₀N₂O₄

SMILES:

OC(=O)c1ccccc1NC(=O)c1cc[n+]([O-])cc1

InChI:

InChI=1/C13H10N2O4/c16-12(9-5-7-15(19)8-6-9)14-11-4-2-1-3-10(11)13(17)18/h1-8H,(H,14,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7686 kcal/mol

Physical Properties
Molecular Weight: 258.233 g/mol	logS: -2.39942	SlogP: 1.2705	Reactive groups: 0

Topological Properties
Globularity: 0.0137691	Sterimol/B1: 2.40052	Sterimol/B2: 2.65698	Sterimol/B3: 3.45077
Sterimol/B4: 6.31403	Sterimol/L: 14.6961

Surface and Volume Properties
Accessible surface: 451.862	Positive charged surface: 219.135	Negative charged surface: 232.728	Volume: 225.375
Hydrophobic surface: 294.464	Hydrophilic surface: 157.398

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01602606
ENAMINE-ZINC05257367