MMsINC Database Search


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MMsINC code: MMs02083132

Type: Neutral
Formula: C₁₁H₁₁N₃O₄

SMILES:

O=C(Nc1ccccc1[N+](=O)[O-])C(=O)NC1CC1

InChI:

InChI=1/C11H11N3O4/c15-10(12-7-5-6-7)11(16)13-8-3-1-2-4-9(8)14(17)18/h1-4,7H,5-6H2,(H,12,15)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6431 kcal/mol

Physical Properties
Molecular Weight: 249.226 g/mol	logS: -3.10215	SlogP: 0.8119	Reactive groups: 0

Topological Properties
Globularity: 0.0273174	Sterimol/B1: 2.55479	Sterimol/B2: 2.63661	Sterimol/B3: 3.30414
Sterimol/B4: 6.72187	Sterimol/L: 14.4933

Surface and Volume Properties
Accessible surface: 457.673	Positive charged surface: 235.522	Negative charged surface: 222.151	Volume: 216.75
Hydrophobic surface: 254.664	Hydrophilic surface: 203.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.