MMsINC Database Search


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MMsINC code: MMs02407646

Type: Neutral
Formula: C₁₃H₁₄N₄O₇

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2999 kcal/mol

Physical Properties
Molecular Weight: 338.276 g/mol	logS: -3.85129	SlogP: 0.7375	Reactive groups: 1

Topological Properties
Globularity: 0.117153	Sterimol/B1: 2.14626	Sterimol/B2: 3.96461	Sterimol/B3: 6.10349
Sterimol/B4: 6.34048	Sterimol/L: 15.3187

Surface and Volume Properties
Accessible surface: 545.577	Positive charged surface: 305.821	Negative charged surface: 239.756	Volume: 283.375
Hydrophobic surface: 283.572	Hydrophilic surface: 262.005

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.