MMsINC Database Search


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MMsINC code: MMs00044340

Type: Neutral
Formula: C₁₃H₁₆N₄

SMILES:

n1c(cc(nc1N(C)c1ccc(N)cc1)C)C

InChI:

InChI=1/C13H16N4/c1-9-8-10(2)16-13(15-9)17(3)12-6-4-11(14)5-7-12/h4-8H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4468 kcal/mol

Physical Properties
Molecular Weight: 228.299 g/mol	logS: -2.98841	SlogP: 2.44354	Reactive groups: 0

Topological Properties
Globularity: 0.0756209	Sterimol/B1: 1.969	Sterimol/B2: 3.10111	Sterimol/B3: 3.68911
Sterimol/B4: 7.86752	Sterimol/L: 14.0429

Surface and Volume Properties
Accessible surface: 474.761	Positive charged surface: 344.543	Negative charged surface: 130.217	Volume: 237.75
Hydrophobic surface: 401.793	Hydrophilic surface: 72.968

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.