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MMsINC code: MMs03918891

Type: Neutral
Formula: C₁₂H₁₃N₃O₆

SMILES:

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

InChI:

InChI=1/C12H13N3O6/c1-7(16)13-10(6-11(17)18)12(19)14-8-2-4-9(5-3-8)15(20)21/h2-5,10H,6H2,1H3,(H,13,16)(H,14,19)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8406 kcal/mol

Physical Properties
Molecular Weight: 295.251 g/mol	logS: -2.43489	SlogP: 0.5127	Reactive groups: 0

Topological Properties
Globularity: 0.0421433	Sterimol/B1: 2.16393	Sterimol/B2: 2.81825	Sterimol/B3: 3.46786
Sterimol/B4: 7.27336	Sterimol/L: 15.2206

Surface and Volume Properties
Accessible surface: 509.486	Positive charged surface: 263.864	Negative charged surface: 245.622	Volume: 248.125
Hydrophobic surface: 271.049	Hydrophilic surface: 238.437

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03918892
SIAL-ZINC04533832