MMsINC Database Search


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MMsINC code: MMs03077093

Type: Neutral
Formula: C₁₅H₁₆N₆

SMILES:

n1c(N)c2nc(ccc2nc1N)CN(C)c1ccccc1

InChI:

InChI=1/C15H16N6/c1-21(11-5-3-2-4-6-11)9-10-7-8-12-13(18-10)14(16)20-15(17)19-12/h2-8H,9H2,1H3,(H4,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2634 kcal/mol

Physical Properties
Molecular Weight: 280.335 g/mol	logS: -3.04807	SlogP: 2.092	Reactive groups: 0

Topological Properties
Globularity: 0.0969894	Sterimol/B1: 2.21596	Sterimol/B2: 3.69257	Sterimol/B3: 3.9242
Sterimol/B4: 6.96485	Sterimol/L: 14.8132

Surface and Volume Properties
Accessible surface: 514.681	Positive charged surface: 359.138	Negative charged surface: 155.543	Volume: 269.625
Hydrophobic surface: 306.14	Hydrophilic surface: 208.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.