MMsINC Database Search


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MMsINC code: MMs00348489

Type: Neutral
Formula: C₁₄H₁₀N₄O₄

SMILES:

O=C1NC(=O)NC(\C=C/c2c3c([nH]c2)cccc3)=C1[N+](=O)[O-]

InChI:

InChI=1/C14H10N4O4/c19-13-12(18(21)22)11(16-14(20)17-13)6-5-8-7-15-10-4-2-1-3-9(8)10/h1-7,15H,(H2,16,17,19,20)/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7895 kcal/mol

Physical Properties
Molecular Weight: 298.258 g/mol	logS: -4.10173	SlogP: 1.5088	Reactive groups: 1

Topological Properties
Globularity: 0.0944212	Sterimol/B1: 2.19211	Sterimol/B2: 3.64532	Sterimol/B3: 4.70975
Sterimol/B4: 5.21903	Sterimol/L: 14.3559

Surface and Volume Properties
Accessible surface: 463.923	Positive charged surface: 215.752	Negative charged surface: 244.618	Volume: 246.75
Hydrophobic surface: 234.984	Hydrophilic surface: 228.939

Pharmacophoric Properties
Hydrogen bond donors: 3	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.