MMsINC Database Search


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MMsINC code: MMs02082441

Type: Neutral
Formula: C₁₁H₁₃N₃O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)NC(C)C

InChI:

InChI=1/C11H13N3O4/c1-7(2)12-10(15)11(16)13-8-3-5-9(6-4-8)14(17)18/h3-7H,1-2H3,(H,12,15)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6096 kcal/mol

Physical Properties
Molecular Weight: 251.242 g/mol	logS: -3.20419	SlogP: 1.0579	Reactive groups: 0

Topological Properties
Globularity: 0.0410985	Sterimol/B1: 2.13036	Sterimol/B2: 3.79384	Sterimol/B3: 3.82874
Sterimol/B4: 4.83854	Sterimol/L: 16.2081

Surface and Volume Properties
Accessible surface: 479.465	Positive charged surface: 252.548	Negative charged surface: 226.917	Volume: 224.875
Hydrophobic surface: 262.081	Hydrophilic surface: 217.384

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.