MMsINC Database Search


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MMsINC code: MMs02382215

Type: Neutral
Formula: C₁₄H₁₉N₅

SMILES:

n1c(N)c(CCCCc2ccccc2)c(nc1N)N

InChI:

InChI=1/C14H19N5/c15-12-11(13(16)19-14(17)18-12)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H6,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.45937 kcal/mol

Physical Properties
Molecular Weight: 257.341 g/mol	logS: -3.88293	SlogP: 1.78854	Reactive groups: 0

Topological Properties
Globularity: 0.0354063	Sterimol/B1: 2.77534	Sterimol/B2: 3.37604	Sterimol/B3: 4.54619
Sterimol/B4: 4.54732	Sterimol/L: 17.1509

Surface and Volume Properties
Accessible surface: 514.745	Positive charged surface: 352.877	Negative charged surface: 161.867	Volume: 261.875
Hydrophobic surface: 288.634	Hydrophilic surface: 226.111

Pharmacophoric Properties
Hydrogen bond donors: 3	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.