MMsINC Database Search


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MMsINC code: MMs01224795

Type: Tautomer
Formula: C₁₅H₁₂N₂O₅

SMILES:

Oc1cc(NC(=O)\C=C(\O)/c2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C15H12N2O5/c18-13-3-1-2-11(8-13)16-15(20)9-14(19)10-4-6-12(7-5-10)17(21)22/h1-9,18-19H,(H,16,20)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.942 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -3.96305	SlogP: 2.838	Reactive groups: 0

Topological Properties
Globularity: 0.0910622	Sterimol/B1: 2.96263	Sterimol/B2: 3.97838	Sterimol/B3: 5.17041
Sterimol/B4: 5.49888	Sterimol/L: 13.4497

Surface and Volume Properties
Accessible surface: 519.581	Positive charged surface: 265.95	Negative charged surface: 253.63	Volume: 259.5
Hydrophobic surface: 316.435	Hydrophilic surface: 203.146

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

search links for this molecule:

Parent related molecule:

MMs01224792
ENAMINE-ZINC00127425