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MMsINC code: MMs02083127

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O=C(Nc1ccccc1[N+](=O)[O-])C(=O)NCCc1ccccc1

InChI:

InChI=1/C16H15N3O4/c20-15(17-11-10-12-6-2-1-3-7-12)16(21)18-13-8-4-5-9-14(13)19(22)23/h1-9H,10-11H2,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8648 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -4.37914	SlogP: 1.89217	Reactive groups: 0

Topological Properties
Globularity: 0.0290167	Sterimol/B1: 3.26679	Sterimol/B2: 3.80812	Sterimol/B3: 4.45971
Sterimol/B4: 4.8574	Sterimol/L: 18.6572

Surface and Volume Properties
Accessible surface: 565.496	Positive charged surface: 289.905	Negative charged surface: 275.591	Volume: 285.375
Hydrophobic surface: 406.23	Hydrophilic surface: 159.266

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.