MMsINC Database Search


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MMsINC code: MMs03246234

Type: Neutral
Formula: C₇H₁₀N₃O₂+

SMILES:

O=[N+]([O-])c1ccc([n+](c1)C)NC

InChI:

InChI=1/C7H9N3O2/c1-8-7-4-3-6(10(11)12)5-9(7)2/h3-5H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6753 kcal/mol

Physical Properties
Molecular Weight: 168.176 g/mol	logS: -0.89431	SlogP: 0.8202	Reactive groups: 0

Topological Properties
Globularity: 0.027714	Sterimol/B1: 2.37661	Sterimol/B2: 2.50861	Sterimol/B3: 3.01281
Sterimol/B4: 5.50444	Sterimol/L: 11.4952

Surface and Volume Properties
Accessible surface: 356.72	Positive charged surface: 243.187	Negative charged surface: 113.533	Volume: 155.375
Hydrophobic surface: 211.626	Hydrophilic surface: 145.094

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