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MMsINC code: MMs03539774

Type: Neutral
Formula: C₁₃H₁₉N₅O₄

SMILES:

o1c(ccc1[N+](=O)[O-])C(\C=N\NC(=O)N)CN1CCCCC1

InChI:

InChI=1/C13H19N5O4/c14-13(19)16-15-8-10(9-17-6-2-1-3-7-17)11-4-5-12(22-11)18(20)21/h4-5,8,10H,1-3,6-7,9H2,(H3,14,16,19)/b15-8+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8594 kcal/mol

Physical Properties
Molecular Weight: 309.326 g/mol	logS: -3.15859	SlogP: 1.4114	Reactive groups: 0

Topological Properties
Globularity: 0.162649	Sterimol/B1: 2.38353	Sterimol/B2: 5.12161	Sterimol/B3: 5.80075
Sterimol/B4: 6.0887	Sterimol/L: 14.7231

Surface and Volume Properties
Accessible surface: 563.214	Positive charged surface: 359.967	Negative charged surface: 203.247	Volume: 279
Hydrophobic surface: 299.685	Hydrophilic surface: 263.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03539775
PUBCHEM-ZINC06093559