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MMsINC code: MMs03118640

Type: Ionized
Formula: C₁₃H₁₇N₄O₂+

SMILES:

OCc1c[nH+]c(C)c([O-])c1C1[NH2+]CCc2[nH]cnc12

InChI:

InChI=1/C13H16N4O2/c1-7-13(19)10(8(5-18)4-15-7)12-11-9(2-3-14-12)16-6-17-11/h4,6,12,14,18-19H,2-3,5H2,1H3,(H,16,17)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.288 kcal/mol

Physical Properties
Molecular Weight: 261.305 g/mol	logS: -0.6632	SlogP: -0.26091	Reactive groups: 0

Topological Properties
Globularity: 0.235063	Sterimol/B1: 2.18863	Sterimol/B2: 3.40109	Sterimol/B3: 4.49023
Sterimol/B4: 8.12606	Sterimol/L: 11.5327

Surface and Volume Properties
Accessible surface: 467.764	Positive charged surface: 390.672	Negative charged surface: 77.092	Volume: 245.375
Hydrophobic surface: 289.279	Hydrophilic surface: 178.485

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 2
Chiral centers: 1

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:

MMs03118639
PUBCHEM-ZINC04395447