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MMsINC code: MMs02203066

Type: Neutral
Formula: C₁₃H₁₀N₄O₅

SMILES:

O=C(Nc1ncc([N+](=O)[O-])cc1)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C13H10N4O5/c1-8-6-9(2-4-11(8)17(21)22)13(18)15-12-5-3-10(7-14-12)16(19)20/h2-7H,1H3,(H,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2561 kcal/mol

Physical Properties
Molecular Weight: 302.246 g/mol	logS: -4.14892	SlogP: 2.45872	Reactive groups: 0

Topological Properties
Globularity: 0.00474521	Sterimol/B1: 2.3304	Sterimol/B2: 2.45164	Sterimol/B3: 2.49969
Sterimol/B4: 5.94945	Sterimol/L: 17.2102

Surface and Volume Properties
Accessible surface: 500.201	Positive charged surface: 222.784	Negative charged surface: 277.417	Volume: 248.125
Hydrophobic surface: 289.547	Hydrophilic surface: 210.654

Pharmacophoric Properties
Hydrogen bond donors: 1	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.