MMsINC Database Search


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MMsINC code: MMs02411844

Type: Neutral
Formula: C₁₃H₈N₃O+

SMILES:

O=C1Nc2c(cc([N+]#N)cc2)-c2c1cccc2

InChI:

InChI=1/C13H7N3O/c14-16-8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(17)15-12/h1-7H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5161 kcal/mol

Physical Properties
Molecular Weight: 222.227 g/mol	logS: -4.17637	SlogP: 3.40388	Reactive groups: 0

Topological Properties
Globularity: 1.07486e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09848	Sterimol/B3: 2.86737
Sterimol/B4: 6.64482	Sterimol/L: 12.5228

Surface and Volume Properties
Accessible surface: 406.601	Positive charged surface: 178.456	Negative charged surface: 217.074	Volume: 203.25
Hydrophobic surface: 273.54	Hydrophilic surface: 133.061

Pharmacophoric Properties
Hydrogen bond donors: 1	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.