MMsINC Database Search


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MMsINC code: MMs02265530

Type: Neutral
Formula: C₁₃H₁₅N₃O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])ccc1\C=N\C1CCCCC1

InChI:

InChI=1/C13H15N3O4/c17-15(18)12-7-6-10(13(8-12)16(19)20)9-14-11-4-2-1-3-5-11/h6-9,11H,1-5H2/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7237 kcal/mol

Physical Properties
Molecular Weight: 277.28 g/mol	logS: -4.53736	SlogP: 3.2546	Reactive groups: 0

Topological Properties
Globularity: 0.0690717	Sterimol/B1: 2.86355	Sterimol/B2: 3.5697	Sterimol/B3: 3.70406
Sterimol/B4: 5.72526	Sterimol/L: 15.8969

Surface and Volume Properties
Accessible surface: 480.997	Positive charged surface: 264.132	Negative charged surface: 216.866	Volume: 248.75
Hydrophobic surface: 332.749	Hydrophilic surface: 148.248

Pharmacophoric Properties
Hydrogen bond donors: 0	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.