MMsINC Database Search


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MMsINC code: MMs03014212

Type: Neutral
Formula: C₁₇H₁₃N₃O₄

SMILES:

O(CC(=O)Nc1c2c(ccc1)cccc2)c1cccnc1[N+](=O)[O-]

InChI:

InChI=1/C17H13N3O4/c21-16(11-24-15-9-4-10-18-17(15)20(22)23)19-14-8-3-6-12-5-1-2-7-13(12)14/h1-10H,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.339 kcal/mol

Physical Properties
Molecular Weight: 323.308 g/mol	logS: -5.15292	SlogP: 3.1605	Reactive groups: 0

Topological Properties
Globularity: 0.0129272	Sterimol/B1: 2.39807	Sterimol/B2: 3.13929	Sterimol/B3: 3.26109
Sterimol/B4: 6.59975	Sterimol/L: 17.1263

Surface and Volume Properties
Accessible surface: 545.031	Positive charged surface: 286.422	Negative charged surface: 248.252	Volume: 286.75
Hydrophobic surface: 413.668	Hydrophilic surface: 131.363

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.