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MMsINC code: MMs02851133

Type: Neutral
Formula: C₁₃H₁₉N₅O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CN1CCN(CC1)CCO

InChI:

InChI=1/C13H19N5O5/c19-8-7-16-3-5-17(6-4-16)10-12(20)15-14-9-11-1-2-13(23-11)18(21)22/h1-2,9,19H,3-8,10H2,(H,15,20)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.662 kcal/mol

Physical Properties
Molecular Weight: 325.325 g/mol	logS: -2.36539	SlogP: -0.7522	Reactive groups: 0

Topological Properties
Globularity: 0.0326907	Sterimol/B1: 3.21174	Sterimol/B2: 3.45264	Sterimol/B3: 4.04016
Sterimol/B4: 6.10782	Sterimol/L: 18.3404

Surface and Volume Properties
Accessible surface: 594.458	Positive charged surface: 403.995	Negative charged surface: 190.463	Volume: 287.875
Hydrophobic surface: 346.765	Hydrophilic surface: 247.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02851134
PUBCHEM-ZINC02014486