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MMsINC code: MMs01967659

Type: Neutral
Formula: C₁₄H₁₃N₃O₄

SMILES:

OC(=O)C(Nc1ncc([N+](=O)[O-])cc1)Cc1ccccc1

InChI:

InChI=1/C14H13N3O4/c18-14(19)12(8-10-4-2-1-3-5-10)16-13-7-6-11(9-15-13)17(20)21/h1-7,9,12H,8H2,(H,15,16)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8207 kcal/mol

Physical Properties
Molecular Weight: 287.275 g/mol	logS: -2.8499	SlogP: 2.09757	Reactive groups: 0

Topological Properties
Globularity: 0.16347	Sterimol/B1: 2.4797	Sterimol/B2: 3.43157	Sterimol/B3: 4.02176
Sterimol/B4: 8.64974	Sterimol/L: 13.175

Surface and Volume Properties
Accessible surface: 504.503	Positive charged surface: 255.761	Negative charged surface: 248.742	Volume: 256.75
Hydrophobic surface: 311.48	Hydrophilic surface: 193.023

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01967660
IBS-ZINC06755127