MMsINC Database Search


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MMsINC code: MMs02407649

Type: Neutral
Formula: C₁₃H₁₄N₄O₇

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/N1CC(=O)N(CC(OCCC)=O)C1=O

InChI:

InChI=1/C13H14N4O7/c1-2-5-23-12(19)8-15-10(18)7-16(13(15)20)14-6-9-3-4-11(24-9)17(21)22/h3-4,6H,2,5,7-8H2,1H3/b14-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5605 kcal/mol

Physical Properties
Molecular Weight: 338.276 g/mol	logS: -3.72585	SlogP: 0.7391	Reactive groups: 1

Topological Properties
Globularity: 0.0833718	Sterimol/B1: 3.02165	Sterimol/B2: 4.75307	Sterimol/B3: 5.18241
Sterimol/B4: 5.34805	Sterimol/L: 16.4785

Surface and Volume Properties
Accessible surface: 555.417	Positive charged surface: 323.053	Negative charged surface: 232.363	Volume: 284.125
Hydrophobic surface: 305.615	Hydrophilic surface: 249.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.