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MMsINC code: MMs03288330

Type: Ionized
Formula: C₁₃H₂₀N₅O₃+

SMILES:

O=C(N)C1N(CCC1)C(=O)C(NC(=O)C)Cc1[nH+]c[nH]c1

InChI:

InChI=1/C13H19N5O3/c1-8(19)17-10(5-9-6-15-7-16-9)13(21)18-4-2-3-11(18)12(14)20/h6-7,10-11H,2-5H2,1H3,(H2,14,20)(H,15,16)(H,17,19)/p+1/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6805 kcal/mol

Physical Properties
Molecular Weight: 294.335 g/mol	logS: -1.23011	SlogP: -1.64773	Reactive groups: 0

Topological Properties
Globularity: 0.0806704	Sterimol/B1: 2.26981	Sterimol/B2: 2.70495	Sterimol/B3: 3.89368
Sterimol/B4: 8.14443	Sterimol/L: 13.8686

Surface and Volume Properties
Accessible surface: 530.153	Positive charged surface: 413.703	Negative charged surface: 116.45	Volume: 276.25
Hydrophobic surface: 278.056	Hydrophilic surface: 252.097

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs03288329
PUBCHEM-ZINC05500716