MMsINC Database Search


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MMsINC code: MMs02083091

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

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

InChI:

InChI=1/C13H17N3O4/c1-9(2)7-8-14-12(17)13(18)15-10-5-3-4-6-11(10)16(19)20/h3-6,9H,7-8H2,1-2H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2277 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -4.10919	SlogP: 1.6956	Reactive groups: 0

Topological Properties
Globularity: 0.0176565	Sterimol/B1: 2.54223	Sterimol/B2: 3.50718	Sterimol/B3: 3.53035
Sterimol/B4: 5.76225	Sterimol/L: 17.0968

Surface and Volume Properties
Accessible surface: 520.684	Positive charged surface: 297.249	Negative charged surface: 223.435	Volume: 259.625
Hydrophobic surface: 323.316	Hydrophilic surface: 197.368

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.