MMsINC Database Search


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MMsINC code: MMs00604045

Type: Neutral
Formula: C₁₂H₁₃N₃O₄

SMILES:

O=C(N\C(=C/c1ccc([N+](=O)[O-])cc1)\C(=O)NC)C

InChI:

InChI=1/C12H13N3O4/c1-8(16)14-11(12(17)13-2)7-9-3-5-10(6-4-9)15(18)19/h3-7H,1-2H3,(H,13,17)(H,14,16)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2887 kcal/mol

Physical Properties
Molecular Weight: 263.253 g/mol	logS: -3.07254	SlogP: 0.8178	Reactive groups: 0

Topological Properties
Globularity: 0.0764797	Sterimol/B1: 2.89136	Sterimol/B2: 3.43773	Sterimol/B3: 3.56344
Sterimol/B4: 5.53092	Sterimol/L: 15.0235

Surface and Volume Properties
Accessible surface: 470.037	Positive charged surface: 272.201	Negative charged surface: 197.836	Volume: 235
Hydrophobic surface: 310.083	Hydrophilic surface: 159.954

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.