MMsINC Database Search


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MMsINC code: MMs02389187

Type: Neutral
Formula: C₁₃H₁₁N₅O₄

SMILES:

O=[N+]([O-])c1ccc(NC(Nc2ccc([N+](=O)[O-])cc2)=N)cc1

InChI:

InChI=1/C13H11N5O4/c14-13(15-9-1-5-11(6-2-9)17(19)20)16-10-3-7-12(8-4-10)18(21)22/h1-8H,(H3,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1246 kcal/mol

Physical Properties
Molecular Weight: 301.262 g/mol	logS: -5.03327	SlogP: 2.96177	Reactive groups: 0

Topological Properties
Globularity: 0.0410706	Sterimol/B1: 2.31316	Sterimol/B2: 2.52714	Sterimol/B3: 3.65454
Sterimol/B4: 5.38036	Sterimol/L: 17.7044

Surface and Volume Properties
Accessible surface: 503.586	Positive charged surface: 217.445	Negative charged surface: 286.141	Volume: 254.625
Hydrophobic surface: 271.465	Hydrophilic surface: 232.121

Pharmacophoric Properties
Hydrogen bond donors: 3	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.