MMsINC Database Search


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MMsINC code: MMs00285490

Type: Neutral
Formula: C₁₆H₁₀N₄O₆

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\c1ccc(\N=C\c2oc([N+](=O)[O-])cc2)c
c1

InChI:

InChI=1/C16H10N4O6/c21-19(22)15-7-5-13(25-15)9-17-11-1-2-12(4-3-11)18-10-14-6-8-16(26-14)20(23)24/h1-10H/b17-9+,18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.171 kcal/mol

Physical Properties
Molecular Weight: 354.278 g/mol	logS: -6.94048	SlogP: 4.1902	Reactive groups: 0

Topological Properties
Globularity: 0.0268585	Sterimol/B1: 2.4208	Sterimol/B2: 3.6952	Sterimol/B3: 3.8182
Sterimol/B4: 5.09686	Sterimol/L: 22.0827

Surface and Volume Properties
Accessible surface: 618.408	Positive charged surface: 267.094	Negative charged surface: 351.314	Volume: 298
Hydrophobic surface: 344.18	Hydrophilic surface: 274.228

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.