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MMsINC code: MMs02388746

Type: Ionized
Formula: C₁₃H₁₇N₄O₆+

SMILES:

O1C(CN(\N=C/c2oc([N+](=O)[O-])cc2)C1=O)C[NH+]1CCOCC1

InChI:

InChI=1/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/p+1/b14-7-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.05 kcal/mol

Physical Properties
Molecular Weight: 325.301 g/mol	logS: -2.90796	SlogP: -0.7424	Reactive groups: 0

Topological Properties
Globularity: 0.128814	Sterimol/B1: 3.40484	Sterimol/B2: 4.01242	Sterimol/B3: 4.04119
Sterimol/B4: 6.95027	Sterimol/L: 12.9981

Surface and Volume Properties
Accessible surface: 484.513	Positive charged surface: 343.308	Negative charged surface: 141.205	Volume: 279.75
Hydrophobic surface: 324.271	Hydrophilic surface: 160.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs02388745
NCID-ZINC04468897