MMsINC Database Search


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MMsINC code: MMs03110096

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1c(nccc1NCc1cc(ccc1)C)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.818 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -4.0648	SlogP: 3.72552	Reactive groups: 0

Topological Properties
Globularity: 0.0643451	Sterimol/B1: 2.26081	Sterimol/B2: 3.07214	Sterimol/B3: 5.9771
Sterimol/B4: 6.57789	Sterimol/L: 16.7584

Surface and Volume Properties
Accessible surface: 551.916	Positive charged surface: 375.871	Negative charged surface: 170.581	Volume: 280.625
Hydrophobic surface: 479.369	Hydrophilic surface: 72.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.