MMsINC Database Search


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MMsINC code: MMs00355257

Type: Neutral
Formula: C₁₃H₁₁N₃O₄

SMILES:

O=[N+]([O-])c1cccc([N+](=O)[O-])c1NCc1ccccc1

InChI:

InChI=1/C13H11N3O4/c17-15(18)11-7-4-8-12(16(19)20)13(11)14-9-10-5-2-1-3-6-10/h1-8,14H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.939 kcal/mol

Physical Properties
Molecular Weight: 273.248 g/mol	logS: -4.5297	SlogP: 3.3815	Reactive groups: 0

Topological Properties
Globularity: 0.0255077	Sterimol/B1: 2.32926	Sterimol/B2: 2.96298	Sterimol/B3: 5.33503
Sterimol/B4: 5.34632	Sterimol/L: 14.1232

Surface and Volume Properties
Accessible surface: 453.889	Positive charged surface: 199.062	Negative charged surface: 254.827	Volume: 236
Hydrophobic surface: 319.483	Hydrophilic surface: 134.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.