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MMsINC code: MMs01793420

Type: Ionized
Formula: C₁₇H₁₈N₅O+

SMILES:

O=C1N(C=Nc2c1n(c1c2cc(cc1)C)C)CCc1[nH+]c[nH]c1

InChI:

InChI=1/C17H17N5O/c1-11-3-4-14-13(7-11)15-16(21(14)2)17(23)22(10-20-15)6-5-12-8-18-9-19-12/h3-4,7-10H,5-6H2,1-2H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6799 kcal/mol

Physical Properties
Molecular Weight: 308.365 g/mol	logS: -3.35461	SlogP: 2.34639	Reactive groups: 0

Topological Properties
Globularity: 0.0172698	Sterimol/B1: 2.45509	Sterimol/B2: 2.46709	Sterimol/B3: 3.09569
Sterimol/B4: 6.73214	Sterimol/L: 18.1104

Surface and Volume Properties
Accessible surface: 560.069	Positive charged surface: 436.333	Negative charged surface: 118.681	Volume: 297.375
Hydrophobic surface: 387.721	Hydrophilic surface: 172.348

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

MMs01793419
IBS-ZINC02133189