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MMsINC code: MMs01263332

Type: Neutral
Formula: C₁₃H₁₃N₃O₅

SMILES:

Oc1ccc(cc1[N+](=O)[O-])\C=C(/C(=O)NCCOC)\C#N

InChI:

InChI=1/C13H13N3O5/c1-21-5-4-15-13(18)10(8-14)6-9-2-3-12(17)11(7-9)16(19)20/h2-3,6-7,17H,4-5H2,1H3,(H,15,18)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8759 kcal/mol

Physical Properties
Molecular Weight: 291.263 g/mol	logS: -2.99471	SlogP: 0.969984	Reactive groups: 0

Topological Properties
Globularity: 0.0401444	Sterimol/B1: 2.5373	Sterimol/B2: 2.89813	Sterimol/B3: 4.28375
Sterimol/B4: 5.22975	Sterimol/L: 17.2262

Surface and Volume Properties
Accessible surface: 529.182	Positive charged surface: 315.428	Negative charged surface: 213.754	Volume: 257
Hydrophobic surface: 307.673	Hydrophilic surface: 221.509

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.