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MMsINC code: MMs00766932

Type: Ionized
Formula: C₁₃H₂₂N₅O+

SMILES:

O(CCCC)c1ccc(cc1)CNC(NC(=[NH2+])N)=N

InChI:

InChI=1/C13H21N5O/c1-2-3-8-19-11-6-4-10(5-7-11)9-17-13(16)18-12(14)15/h4-7H,2-3,8-9H2,1H3,(H6,14,15,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-105.015 kcal/mol

Physical Properties
Molecular Weight: 264.353 g/mol	logS: -3.17846	SlogP: -0.18033	Reactive groups: 0

Topological Properties
Globularity: 0.0321381	Sterimol/B1: 2.94051	Sterimol/B2: 3.05276	Sterimol/B3: 3.3622
Sterimol/B4: 6.16287	Sterimol/L: 18.6401

Surface and Volume Properties
Accessible surface: 562.435	Positive charged surface: 427.505	Negative charged surface: 134.93	Volume: 272
Hydrophobic surface: 328.261	Hydrophilic surface: 234.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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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Parent related molecule:

MMs00766931
CHEMBRIDGE-ZINC04267293