MMsINC Database Search


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MMsINC code: MMs02259063

Type: Tautomer
Formula: C₁₇H₂₁N₇+2

SMILES:

[n+]1(ccc(nc1NC(Nc1cc2c([n+](ccc2)C)cc1)=N)NC)C

InChI:

InChI=1/C17H20N7/c1-19-15-8-10-24(3)17(21-15)22-16(18)20-13-6-7-14-12(11-13)5-4-9-23(14)2/h4-11H,1-3H3,(H3,18,19,20,21,22)/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6036 kcal/mol

Physical Properties
Molecular Weight: 323.404 g/mol	logS: -3.39291	SlogP: 2.10267	Reactive groups: 0

Topological Properties
Globularity: 0.0219695	Sterimol/B1: 2.25005	Sterimol/B2: 3.10084	Sterimol/B3: 3.3883
Sterimol/B4: 7.82944	Sterimol/L: 16.2228

Surface and Volume Properties
Accessible surface: 580.851	Positive charged surface: 465.079	Negative charged surface: 110.197	Volume: 314.25
Hydrophobic surface: 392.306	Hydrophilic surface: 188.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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:

MMs02259062
NCID-ZINC01607241