MMsINC Database Search


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MMsINC code: MMs00701451

Type: Tautomer
Formula: C₁₇H₂₀N₄

SMILES:

n1ccccc1CNc1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C17H20N4/c1-2-3-12-21-16-10-5-4-9-15(16)20-17(21)19-13-14-8-6-7-11-18-14/h4-11H,2-3,12-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0981 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -3.80367	SlogP: 4.3763	Reactive groups: 0

Topological Properties
Globularity: 0.080817	Sterimol/B1: 2.49755	Sterimol/B2: 2.79109	Sterimol/B3: 4.55679
Sterimol/B4: 10.0783	Sterimol/L: 15.7441

Surface and Volume Properties
Accessible surface: 568.71	Positive charged surface: 387.337	Negative charged surface: 181.373	Volume: 291.875
Hydrophobic surface: 495.267	Hydrophilic surface: 73.443

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00701450
CHEMBRIDGE-ZINC02073202