MMsINC Database Search


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MMsINC code: MMs01086495

Type: Neutral
Formula: C₁₉H₁₄N₄O₅

SMILES:

O=C(Nc1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1ccccc1

InChI:

InChI=1/C19H14N4O5/c24-19(21-14-9-5-2-6-10-14)16-11-15(22(25)26)12-17(23(27)28)18(16)20-13-7-3-1-4-8-13/h1-12,20H,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.865 kcal/mol

Physical Properties
Molecular Weight: 378.344 g/mol	logS: -6.55565	SlogP: 4.4989	Reactive groups: 0

Topological Properties
Globularity: 0.102111	Sterimol/B1: 2.71508	Sterimol/B2: 3.03235	Sterimol/B3: 5.32582
Sterimol/B4: 10.9128	Sterimol/L: 14.9438

Surface and Volume Properties
Accessible surface: 598.937	Positive charged surface: 262.556	Negative charged surface: 336.381	Volume: 326.875
Hydrophobic surface: 410.85	Hydrophilic surface: 188.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.