MMsINC Database Search


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MMsINC code: MMs02815778

Type: Neutral
Formula: C₁₃H₁₈N₄

SMILES:

n1c(N)c2cc(ccc2nc1N(CC)CC)C

InChI:

InChI=1/C13H18N4/c1-4-17(5-2)13-15-11-7-6-9(3)8-10(11)12(14)16-13/h6-8H,4-5H2,1-3H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1745 kcal/mol

Physical Properties
Molecular Weight: 230.315 g/mol	logS: -3.82405	SlogP: 2.36662	Reactive groups: 0

Topological Properties
Globularity: 0.0572974	Sterimol/B1: 2.17404	Sterimol/B2: 3.16496	Sterimol/B3: 4.17034
Sterimol/B4: 6.42611	Sterimol/L: 13.1276

Surface and Volume Properties
Accessible surface: 470.432	Positive charged surface: 330.925	Negative charged surface: 134.328	Volume: 242.25
Hydrophobic surface: 328.141	Hydrophilic surface: 142.291

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.