MMsINC Database Search


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MMsINC code: MMs00617883

Type: Neutral
Formula: C₁₂H₁₁N₃O₄

SMILES:

O1C(=N\C(=C/N(C)C)\C1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H11N3O4/c1-14(2)7-10-12(16)19-11(13-10)8-3-5-9(6-4-8)15(17)18/h3-7H,1-2H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9272 kcal/mol

Physical Properties
Molecular Weight: 261.237 g/mol	logS: -3.74398	SlogP: 1.3012	Reactive groups: 0

Topological Properties
Globularity: 0.00814133	Sterimol/B1: 2.37514	Sterimol/B2: 2.5146	Sterimol/B3: 2.54114
Sterimol/B4: 6.81838	Sterimol/L: 15.4118

Surface and Volume Properties
Accessible surface: 464.204	Positive charged surface: 262.802	Negative charged surface: 201.402	Volume: 230.75
Hydrophobic surface: 305.527	Hydrophilic surface: 158.677

Pharmacophoric Properties
Hydrogen bond donors: 0	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.