MMsINC Database Search


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MMsINC code: MMs01729381

Type: Neutral
Formula: C₁₃H₁₆N₄

SMILES:

n1c(cc(nc1NCc1ccccc1)NC)C

InChI:

InChI=1/C13H16N4/c1-10-8-12(14-2)17-13(16-10)15-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.546683 kcal/mol

Physical Properties
Molecular Weight: 228.299 g/mol	logS: -2.87495	SlogP: 2.70522	Reactive groups: 0

Topological Properties
Globularity: 0.0613654	Sterimol/B1: 2.24457	Sterimol/B2: 3.6167	Sterimol/B3: 3.61833
Sterimol/B4: 7.50592	Sterimol/L: 14.8878

Surface and Volume Properties
Accessible surface: 491.113	Positive charged surface: 351.279	Negative charged surface: 139.834	Volume: 238.75
Hydrophobic surface: 403.029	Hydrophilic surface: 88.084

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.