MMsINC Database Search


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MMsINC code: MMs00885897

Type: Tautomer
Formula: C₁₇H₂₁N₇

SMILES:

[nH]1c2ncnc(NCCN3CCN(CC3)c3ccccc3)c2nc1

InChI:

InChI=1/C17H21N7/c1-2-4-14(5-3-1)24-10-8-23(9-11-24)7-6-18-16-15-17(20-12-19-15)22-13-21-16/h1-5,12-13H,6-11H2,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.647 kcal/mol

Physical Properties
Molecular Weight: 323.404 g/mol	logS: -3.34814	SlogP: 1.587	Reactive groups: 0

Topological Properties
Globularity: 0.03149	Sterimol/B1: 2.9585	Sterimol/B2: 3.55247	Sterimol/B3: 3.94585
Sterimol/B4: 5.07895	Sterimol/L: 19.6467

Surface and Volume Properties
Accessible surface: 594.468	Positive charged surface: 466.323	Negative charged surface: 128.145	Volume: 316.25
Hydrophobic surface: 444.624	Hydrophilic surface: 149.844

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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:

MMs00885895
CHEMDIV-ZINC02719657