MMsINC Database Search


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MMsINC code: MMs03301173

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1n(c(N)c(\C=N\c2ccccc2)c1C)-c1ccccc1

InChI:

InChI=1/C17H16N4/c1-13-16(12-19-14-8-4-2-5-9-14)17(18)21(20-13)15-10-6-3-7-11-15/h2-12H,18H2,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4951 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.80906	SlogP: 3.51352	Reactive groups: 0

Topological Properties
Globularity: 0.033279	Sterimol/B1: 2.32183	Sterimol/B2: 2.96479	Sterimol/B3: 3.0279
Sterimol/B4: 6.61457	Sterimol/L: 17.5271

Surface and Volume Properties
Accessible surface: 531.648	Positive charged surface: 300.15	Negative charged surface: 231.498	Volume: 281.625
Hydrophobic surface: 466.725	Hydrophilic surface: 64.923

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

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Ions/Tautomers related molecules: no related molecules available.