MMsINC Database Search


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MMsINC code: MMs03085090

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

OC(=O)C(Cc1c2c([nH]c1)cccc2)C(=O)NO

InChI:

InChI=1/C12H12N2O4/c15-11(14-18)9(12(16)17)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,18H,5H2,(H,14,15)(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2271 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -1.54408	SlogP: 0.91657	Reactive groups: 0

Topological Properties
Globularity: 0.113889	Sterimol/B1: 2.55631	Sterimol/B2: 3.60847	Sterimol/B3: 3.66737
Sterimol/B4: 6.42214	Sterimol/L: 13.5642

Surface and Volume Properties
Accessible surface: 447.912	Positive charged surface: 251.069	Negative charged surface: 191.82	Volume: 220.125
Hydrophobic surface: 214.411	Hydrophilic surface: 233.501

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03085091
PUBCHEM-ZINC03953804