MMsINC Database Search


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MMsINC code: MMs02443205

Type: Neutral
Formula: C₁₂H₁₂N₃O₂+

SMILES:

O\N=C/c1[n+](cc2c(c1)cccc2)C\C=N/O

InChI:

InChI=1/C12H11N3O2/c16-13-5-6-15-9-11-4-2-1-3-10(11)7-12(15)8-14-17/h1-5,7-9,16H,6H2/p+1/b13-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.461 kcal/mol

Physical Properties
Molecular Weight: 230.247 g/mol	logS: -1.69626	SlogP: 1.6618	Reactive groups: 0

Topological Properties
Globularity: 0.0444485	Sterimol/B1: 2.81801	Sterimol/B2: 2.87898	Sterimol/B3: 3.96449
Sterimol/B4: 6.56548	Sterimol/L: 12.3613

Surface and Volume Properties
Accessible surface: 433.949	Positive charged surface: 269.521	Negative charged surface: 154.81	Volume: 216.125
Hydrophobic surface: 225.431	Hydrophilic surface: 208.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.