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MMsINC code: MMs01971794

Type: Ionized
Formula: C₁₇H₂₂N₅O₂+

SMILES:

O1CC[NH+](CC1)CCNc1ncnc2c3c(oc12)nc(cc3C)C

InChI:

InChI=1/C17H21N5O2/c1-11-9-12(2)21-17-13(11)14-15(24-17)16(20-10-19-14)18-3-4-22-5-7-23-8-6-22/h9-10H,3-8H2,1-2H3,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7723 kcal/mol

Physical Properties
Molecular Weight: 328.396 g/mol	logS: -4.11492	SlogP: 0.71484	Reactive groups: 0

Topological Properties
Globularity: 0.0179634	Sterimol/B1: 2.9062	Sterimol/B2: 3.22482	Sterimol/B3: 3.48088
Sterimol/B4: 7.37676	Sterimol/L: 17.8274

Surface and Volume Properties
Accessible surface: 598.263	Positive charged surface: 473.173	Negative charged surface: 119.521	Volume: 318.125
Hydrophobic surface: 440.509	Hydrophilic surface: 157.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01971793
IBS-ZINC06764405