MMsINC Database Search


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MMsINC code: MMs01590892

Type: Neutral
Formula: C₁₇H₁₁N₂O₃-

SMILES:

O=[N+]([O-])c1cc(ccc1[O-])\C=C\c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H12N2O3/c20-17-10-6-12(11-16(17)19(21)22)5-8-14-9-7-13-3-1-2-4-15(13)18-14/h1-11,20H/p-1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8418 kcal/mol

Physical Properties
Molecular Weight: 291.286 g/mol	logS: -5.06235	SlogP: 4.4572	Reactive groups: 0

Topological Properties
Globularity: 0.0176797	Sterimol/B1: 2.63024	Sterimol/B2: 3.74376	Sterimol/B3: 3.7766
Sterimol/B4: 5.37129	Sterimol/L: 17.2932

Surface and Volume Properties
Accessible surface: 531.045	Positive charged surface: 217.675	Negative charged surface: 308.429	Volume: 268.625
Hydrophobic surface: 388.778	Hydrophilic surface: 142.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	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

MMs01590893
ENAMINE-ZINC05127944