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MMsINC code: MMs02425465

Type: Ionized
Formula: C₁₇H₂₅N₆O₃+

SMILES:

O(CC[NH+](CCO)CCO)c1ccc(N=Nc2ccc(nc2N)N)cc1

InChI:

InChI=1/C17H24N6O3/c18-16-6-5-15(17(19)20-16)22-21-13-1-3-14(4-2-13)26-12-9-23(7-10-24)8-11-25/h1-6,24-25H,7-12H2,(H4,18,19,20)/p+1/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5025 kcal/mol

Physical Properties
Molecular Weight: 361.426 g/mol	logS: -1.60262	SlogP: -0.0903	Reactive groups: 0

Topological Properties
Globularity: 0.0361465	Sterimol/B1: 3.1848	Sterimol/B2: 3.41325	Sterimol/B3: 4.23023
Sterimol/B4: 5.95116	Sterimol/L: 20.7517

Surface and Volume Properties
Accessible surface: 658.042	Positive charged surface: 485.783	Negative charged surface: 172.259	Volume: 351.625
Hydrophobic surface: 396.2	Hydrophilic surface: 261.842

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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:

MMs02425464
NCID-ZINC04994169