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MMsINC code: MMs00290961

Type: Neutral
Formula: C₁₈H₂₁N₇+2

SMILES:

[nH+]1c2c(n(CC)c1NN=Nc1[nH+]c3c(n1CC)cccc3)cccc2

InChI:

InChI=1/C18H19N7/c1-3-24-15-11-7-5-9-13(15)19-17(24)21-23-22-18-20-14-10-6-8-12-16(14)25(18)4-2/h5-12H,3-4H2,1-2H3,(H,19,20,21,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.31535 kcal/mol

Physical Properties
Molecular Weight: 335.415 g/mol	logS: -5.41151	SlogP: 3.9076	Reactive groups: 0

Topological Properties
Globularity: 0.0184466	Sterimol/B1: 2.15982	Sterimol/B2: 2.56435	Sterimol/B3: 3.46414
Sterimol/B4: 7.9996	Sterimol/L: 18.345

Surface and Volume Properties
Accessible surface: 621.02	Positive charged surface: 423.636	Negative charged surface: 197.384	Volume: 330.25
Hydrophobic surface: 464.002	Hydrophilic surface: 157.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 5
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

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Ions/Tautomers related molecules

MMs00290962
ASINEX-ZINC03876436