MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02033235

Type: Neutral
Formula: C₁₇H₂₀N₆

SMILES:

n1c(N2CCCCC2)c2c(nc1Nc1ccccc1)n(nc2)C

InChI:

InChI=1/C17H20N6/c1-22-15-14(12-18-22)16(23-10-6-3-7-11-23)21-17(20-15)19-13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.04 kcal/mol

Physical Properties
Molecular Weight: 308.389 g/mol	logS: -4.44385	SlogP: 3.4564	Reactive groups: 0

Topological Properties
Globularity: 0.0419016	Sterimol/B1: 2.4094	Sterimol/B2: 2.62862	Sterimol/B3: 3.49403
Sterimol/B4: 8.36318	Sterimol/L: 16.1326

Surface and Volume Properties
Accessible surface: 559.048	Positive charged surface: 420.566	Negative charged surface: 133.734	Volume: 303.25
Hydrophobic surface: 482.319	Hydrophilic surface: 76.729

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.