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MMsINC code: MMs00428815

Type: Ionized
Formula: C₁₆H₁₆N₅O-

SMILES:

O(Cc1ccc(cc1)C)c1cc(ccc1)CNc1nnn[n-]1

InChI:

InChI=1/C16H16N5O/c1-12-5-7-13(8-6-12)11-22-15-4-2-3-14(9-15)10-17-16-18-20-21-19-16/h2-9H,10-11H2,1H3,(H-,17,18,19,20,21)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8843 kcal/mol

Physical Properties
Molecular Weight: 294.338 g/mol	logS: -3.81815	SlogP: 2.86112	Reactive groups: 0

Topological Properties
Globularity: 0.0277428	Sterimol/B1: 3.1341	Sterimol/B2: 3.37644	Sterimol/B3: 3.72481
Sterimol/B4: 7.39514	Sterimol/L: 17.4918

Surface and Volume Properties
Accessible surface: 570.495	Positive charged surface: 295.771	Negative charged surface: 274.724	Volume: 287.375
Hydrophobic surface: 408.175	Hydrophilic surface: 162.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs00428814
ASINEX-ZINC04999773