MMsINC Database Search


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MMsINC code: MMs03193693

Type: Ionized
Formula: C₁₁H₁₅N₄O₅+

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C[NH+]1CCOCC1

InChI:

InChI=1/C11H14N4O5/c16-10(8-14-3-5-19-6-4-14)13-12-7-9-1-2-11(20-9)15(17)18/h1-2,7H,3-6,8H2,(H,13,16)/p+1/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5652 kcal/mol

Physical Properties
Molecular Weight: 283.264 g/mol	logS: -2.78829	SlogP: -1.447	Reactive groups: 0

Topological Properties
Globularity: 0.0369117	Sterimol/B1: 2.49565	Sterimol/B2: 2.96007	Sterimol/B3: 3.56416
Sterimol/B4: 6.0187	Sterimol/L: 17.1786

Surface and Volume Properties
Accessible surface: 523.416	Positive charged surface: 339.16	Negative charged surface: 184.256	Volume: 249
Hydrophobic surface: 293.694	Hydrophilic surface: 229.722

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

MMs03193692
PUBCHEM-ZINC05050228