MMsINC Database Search


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MMsINC code: MMs03231096

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

OC(=O)C(NC=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H12N2O3/c15-7-14-11(12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2,(H,14,15)(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2128 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -1.7745	SlogP: 0.90957	Reactive groups: 0

Topological Properties
Globularity: 0.133472	Sterimol/B1: 2.47256	Sterimol/B2: 2.74181	Sterimol/B3: 5.00365
Sterimol/B4: 6.19363	Sterimol/L: 12.7097

Surface and Volume Properties
Accessible surface: 429.426	Positive charged surface: 253.698	Negative charged surface: 172.931	Volume: 214.875
Hydrophobic surface: 236.101	Hydrophilic surface: 193.325

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs03231097
PUBCHEM-ZINC05280394