MMsINC Database Search


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MMsINC code: MMs02796039

Type: Ionized
Formula: C₁₆H₁₈N₃O₂-

SMILES:

O=C([O-])c1cc2ncnc(NC3CCCCC3C)c2cc1

InChI:

InChI=1/C16H19N3O2/c1-10-4-2-3-5-13(10)19-15-12-7-6-11(16(20)21)8-14(12)17-9-18-15/h6-10,13H,2-5H2,1H3,(H,20,21)(H,17,18,19)/p-1/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3809 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -4.1449	SlogP: 1.9839	Reactive groups: 0

Topological Properties
Globularity: 0.127188	Sterimol/B1: 2.30645	Sterimol/B2: 2.95269	Sterimol/B3: 5.95973
Sterimol/B4: 6.81649	Sterimol/L: 14.9877

Surface and Volume Properties
Accessible surface: 513.055	Positive charged surface: 329.501	Negative charged surface: 177.306	Volume: 274.375
Hydrophobic surface: 340.595	Hydrophilic surface: 172.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02796038
PUBCHEM-ZINC01293150