MMsINC Database Search


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MMsINC code: MMs01590893

Type: Tautomer
Formula: C₁₇H₁₂N₂O₃

SMILES:

Oc1ccc(cc1[N+](=O)[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/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0551 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -4.8019	SlogP: 4.019	Reactive groups: 0

Topological Properties
Globularity: 0.00112666	Sterimol/B1: 2.097	Sterimol/B2: 2.21326	Sterimol/B3: 4.13169
Sterimol/B4: 5.3665	Sterimol/L: 16.9597

Surface and Volume Properties
Accessible surface: 527.879	Positive charged surface: 242.738	Negative charged surface: 279.605	Volume: 268
Hydrophobic surface: 389.036	Hydrophilic surface: 138.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01590892
ENAMINE-ZINC05127944