MMsINC Database Search


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MMsINC code: MMs01529843

Type: Neutral
Formula: C₁₅H₁₆N₄

SMILES:

n1cnc2n(c(C)c(c2c1N)C)-c1cc(ccc1)C

InChI:

InChI=1/C15H16N4/c1-9-5-4-6-12(7-9)19-11(3)10(2)13-14(16)17-8-18-15(13)19/h4-8H,1-3H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1166 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -4.51249	SlogP: 2.92796	Reactive groups: 0

Topological Properties
Globularity: 0.103312	Sterimol/B1: 2.46115	Sterimol/B2: 4.43449	Sterimol/B3: 5.09596
Sterimol/B4: 6.01677	Sterimol/L: 13.3306

Surface and Volume Properties
Accessible surface: 483.451	Positive charged surface: 314.943	Negative charged surface: 162.586	Volume: 255.25
Hydrophobic surface: 360.93	Hydrophilic surface: 122.521

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.