MMsINC Database Search


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MMsINC code: MMs03427063

Type: Neutral
Formula: C₁₃H₁₈N₄

SMILES:

n1c(N)c2CC(C)=C(c2nc1N)C\C=C\CC

InChI:

InChI=1/C13H18N4/c1-3-4-5-6-9-8(2)7-10-11(9)16-13(15)17-12(10)14/h4-5H,3,6-7H2,1-2H3,(H4,14,15,16,17)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.44251 kcal/mol

Physical Properties
Molecular Weight: 230.315 g/mol	logS: -3.64933	SlogP: 2.32687	Reactive groups: 0

Topological Properties
Globularity: 0.117732	Sterimol/B1: 2.23423	Sterimol/B2: 4.51127	Sterimol/B3: 4.52165
Sterimol/B4: 6.83295	Sterimol/L: 12.7364

Surface and Volume Properties
Accessible surface: 486.024	Positive charged surface: 371.028	Negative charged surface: 114.996	Volume: 241.625
Hydrophobic surface: 270.427	Hydrophilic surface: 215.597

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.