MMsINC Database Search


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MMsINC code: MMs00818830

Type: Neutral
Formula: C₁₃H₁₁N₃O₄

SMILES:

O=[N+]([O-])c1ccc(N(C)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C13H11N3O4/c1-14(10-2-6-12(7-3-10)15(17)18)11-4-8-13(9-5-11)16(19)20/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.291 kcal/mol

Physical Properties
Molecular Weight: 273.248 g/mol	logS: -4.71661	SlogP: 3.2709	Reactive groups: 0

Topological Properties
Globularity: 0.0909096	Sterimol/B1: 1.969	Sterimol/B2: 3.54024	Sterimol/B3: 3.74965
Sterimol/B4: 7.54836	Sterimol/L: 15.018

Surface and Volume Properties
Accessible surface: 473.032	Positive charged surface: 211.568	Negative charged surface: 261.464	Volume: 236.875
Hydrophobic surface: 309.767	Hydrophilic surface: 163.265

Pharmacophoric Properties
Hydrogen bond donors: 0	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.