MMsINC Database Search


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MMsINC code: MMs00520120

Type: Neutral
Formula: C₁₅H₁₆N₄O₆

SMILES:

O(C)c1ccccc1C(=O)NC(OCCn1c(cnc1[N+](=O)[O-])C)=O

InChI:

InChI=1/C15H16N4O6/c1-10-9-16-14(19(22)23)18(10)7-8-25-15(21)17-13(20)11-5-3-4-6-12(11)24-2/h3-6,9H,7-8H2,1-2H3,(H,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9231 kcal/mol

Physical Properties
Molecular Weight: 348.315 g/mol	logS: -4.04345	SlogP: 1.94132	Reactive groups: 0

Topological Properties
Globularity: 0.0699925	Sterimol/B1: 2.07467	Sterimol/B2: 4.81057	Sterimol/B3: 5.12521
Sterimol/B4: 7.77755	Sterimol/L: 17.5135

Surface and Volume Properties
Accessible surface: 594.845	Positive charged surface: 364.9	Negative charged surface: 229.945	Volume: 303.5
Hydrophobic surface: 395.167	Hydrophilic surface: 199.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.