MMsINC Database Search


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MMsINC code: MMs02415390

Type: Neutral
Formula: C₁₁H₁₂N₃O₂+

SMILES:

[O-][n+]1c(c[n+]([O-])cc1C)C[n+]1ccccc1

InChI:

InChI=1/C11H12N3O2/c1-10-7-13(15)9-11(14(10)16)8-12-5-3-2-4-6-12/h2-7,9H,8H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8272 kcal/mol

Physical Properties
Molecular Weight: 218.236 g/mol	logS: -0.38087	SlogP: -0.13598	Reactive groups: 0

Topological Properties
Globularity: 0.133312	Sterimol/B1: 2.62638	Sterimol/B2: 2.77314	Sterimol/B3: 4.11701
Sterimol/B4: 6.48222	Sterimol/L: 11.8876

Surface and Volume Properties
Accessible surface: 420.455	Positive charged surface: 234.405	Negative charged surface: 186.05	Volume: 206.5
Hydrophobic surface: 323.727	Hydrophilic surface: 96.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.