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MMsINC code: MMs02346637

Type: Ionized
Formula: C₁₆H₁₆N₇O₂-

SMILES:

O=C([O-])c1ccc(N(CCc2nc3c(nc(nc3N)N)nc2)C)cc1

InChI:

InChI=1/C16H17N7O2/c1-23(11-4-2-9(3-5-11)15(24)25)7-6-10-8-19-14-12(20-10)13(17)21-16(18)22-14/h2-5,8H,6-7H2,1H3,(H,24,25)(H4,17,18,19,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8185 kcal/mol

Physical Properties
Molecular Weight: 338.351 g/mol	logS: -3.31831	SlogP: -0.37343	Reactive groups: 0

Topological Properties
Globularity: 0.0195286	Sterimol/B1: 2.26851	Sterimol/B2: 2.359	Sterimol/B3: 3.29821
Sterimol/B4: 8.95512	Sterimol/L: 17.6667

Surface and Volume Properties
Accessible surface: 573.784	Positive charged surface: 376.407	Negative charged surface: 197.376	Volume: 306.5
Hydrophobic surface: 262.158	Hydrophilic surface: 311.626

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs02346636
NCID-ZINC01722089