MMsINC Database Search


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MMsINC code: MMs02988928

Type: Neutral
Formula: C₁₆H₁₄N₄O₆

SMILES:

O=C(N(CC(=O)N)c1ccccc1C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChI:

InChI=1/C16H14N4O6/c1-10-4-2-3-5-14(10)18(9-15(17)21)16(22)11-6-12(19(23)24)8-13(7-11)20(25)26/h2-8H,9H2,1H3,(H2,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.62 kcal/mol

Physical Properties
Molecular Weight: 358.31 g/mol	logS: -5.26837	SlogP: 1.94352	Reactive groups: 0

Topological Properties
Globularity: 0.23067	Sterimol/B1: 2.46907	Sterimol/B2: 5.56314	Sterimol/B3: 5.80112
Sterimol/B4: 6.14849	Sterimol/L: 14.1243

Surface and Volume Properties
Accessible surface: 523.328	Positive charged surface: 245.792	Negative charged surface: 277.535	Volume: 299.25
Hydrophobic surface: 253.883	Hydrophilic surface: 269.445

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.