MMsINC Database Search


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MMsINC code: MMs02203205

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

O\N=C(/c1cc([N+](=O)[O-])ccc1N)\c1ccccc1

InChI:

InChI=1/C13H11N3O3/c14-12-7-6-10(16(18)19)8-11(12)13(15-17)9-4-2-1-3-5-9/h1-8,17H,14H2/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.263 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -3.78402	SlogP: 2.4036	Reactive groups: 0

Topological Properties
Globularity: 0.209895	Sterimol/B1: 2.92814	Sterimol/B2: 2.98622	Sterimol/B3: 5.00201
Sterimol/B4: 5.97469	Sterimol/L: 13.5546

Surface and Volume Properties
Accessible surface: 462.224	Positive charged surface: 229.038	Negative charged surface: 233.187	Volume: 230.25
Hydrophobic surface: 271.357	Hydrophilic surface: 190.867

Pharmacophoric Properties
Hydrogen bond donors: 2	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.