MMsINC Database Search


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MMsINC code: MMs02644658

Type: Neutral
Formula: C₁₅H₁₂N₂O₅

SMILES:

Oc1c(cccc1[N+](=O)[O-])\C=N\c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H12N2O5/c1-22-15(19)10-5-7-12(8-6-10)16-9-11-3-2-4-13(14(11)18)17(20)21/h2-9,18H,1H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0559 kcal/mol

Physical Properties
Molecular Weight: 300.27 g/mol	logS: -4.11963	SlogP: 2.8376	Reactive groups: 0

Topological Properties
Globularity: 0.0179107	Sterimol/B1: 2.44969	Sterimol/B2: 3.02675	Sterimol/B3: 3.67581
Sterimol/B4: 5.0659	Sterimol/L: 17.6865

Surface and Volume Properties
Accessible surface: 532.102	Positive charged surface: 303.712	Negative charged surface: 228.39	Volume: 266.875
Hydrophobic surface: 372.755	Hydrophilic surface: 159.347

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.