MMsINC Database Search


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MMsINC code: MMs02325646

Type: Tautomer
Formula: C₁₅H₂₀N₆

SMILES:

n1ccccc1NC(Nc1ncccc1)=NCCN(C)C

InChI:

InChI=1/C15H20N6/c1-21(2)12-11-18-15(19-13-7-3-5-9-16-13)20-14-8-4-6-10-17-14/h3-10H,11-12H2,1-2H3,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.544 kcal/mol

Physical Properties
Molecular Weight: 284.367 g/mol	logS: -1.35095	SlogP: 1.9182	Reactive groups: 0

Topological Properties
Globularity: 0.0912876	Sterimol/B1: 3.3069	Sterimol/B2: 3.71779	Sterimol/B3: 5.37113
Sterimol/B4: 8.57831	Sterimol/L: 13.1782

Surface and Volume Properties
Accessible surface: 548.905	Positive charged surface: 420.053	Negative charged surface: 128.851	Volume: 288
Hydrophobic surface: 470.433	Hydrophilic surface: 78.472

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02325645
NCID-ZINC01694457