MMsINC Database Search


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MMsINC code: MMs02311752

Type: Neutral
Formula: C₁₃H₁₆N₄

SMILES:

n1c(cc(nc1N)Nc1cc(ccc1C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6413 kcal/mol

Physical Properties
Molecular Weight: 228.299 g/mol	logS: -3.48972	SlogP: 2.72766	Reactive groups: 0

Topological Properties
Globularity: 0.0413579	Sterimol/B1: 2.1596	Sterimol/B2: 2.26743	Sterimol/B3: 3.4066
Sterimol/B4: 7.68164	Sterimol/L: 13.3414

Surface and Volume Properties
Accessible surface: 462.895	Positive charged surface: 307.418	Negative charged surface: 155.476	Volume: 232.75
Hydrophobic surface: 357.322	Hydrophilic surface: 105.573

Pharmacophoric Properties
Hydrogen bond donors: 2	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.