MMsINC Database Search


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MMsINC code: MMs03202572

Type: Neutral
Formula: C₁₄H₁₈N₄

SMILES:

n1c(CC(C)C)c(-c2ccccc2)c(nc1N)N

InChI:

InChI=1/C14H18N4/c1-9(2)8-11-12(10-6-4-3-5-7-10)13(15)18-14(16)17-11/h3-7,9H,8H2,1-2H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3225 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -4.61448	SlogP: 2.50647	Reactive groups: 0

Topological Properties
Globularity: 0.19455	Sterimol/B1: 2.07348	Sterimol/B2: 3.6018	Sterimol/B3: 3.72793
Sterimol/B4: 8.98269	Sterimol/L: 12.753

Surface and Volume Properties
Accessible surface: 467.836	Positive charged surface: 326.716	Negative charged surface: 140.557	Volume: 248.5
Hydrophobic surface: 272.127	Hydrophilic surface: 195.709

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.