MMsINC Database Search


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MMsINC code: MMs00562240

Type: Tautomer
Formula: C₁₇H₂₀N₆

SMILES:

n1c(nc(nc1NCCCCC)-n1ccnc1)-c1ccccc1

InChI:

InChI=1/C17H20N6/c1-2-3-7-10-19-16-20-15(14-8-5-4-6-9-14)21-17(22-16)23-12-11-18-13-23/h4-6,8-9,11-13H,2-3,7,10H2,1H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.44188 kcal/mol

Physical Properties
Molecular Weight: 308.389 g/mol	logS: -6.01731	SlogP: 3.3264	Reactive groups: 0

Topological Properties
Globularity: 0.00985135	Sterimol/B1: 2.37486	Sterimol/B2: 2.37605	Sterimol/B3: 5.20083
Sterimol/B4: 8.1166	Sterimol/L: 18.1781

Surface and Volume Properties
Accessible surface: 600.404	Positive charged surface: 417.92	Negative charged surface: 176.948	Volume: 314.875
Hydrophobic surface: 474.406	Hydrophilic surface: 125.998

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00562239
CHEMBLOCK-ZINC04615919