MMsINC Database Search


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MMsINC code: MMs02212752

Type: Neutral
Formula: C₁₀H₁₂N₄O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N1CCN(CCO)C1=O

InChI:

InChI=1/C10H12N4O5/c15-6-5-12-3-4-13(10(12)16)11-7-8-1-2-9(19-8)14(17)18/h1-2,7,15H,3-6H2/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9471 kcal/mol

Physical Properties
Molecular Weight: 268.229 g/mol	logS: -2.19885	SlogP: 0.2516	Reactive groups: 0

Topological Properties
Globularity: 0.034626	Sterimol/B1: 2.54813	Sterimol/B2: 2.8471	Sterimol/B3: 3.29648
Sterimol/B4: 6.28665	Sterimol/L: 15.9427

Surface and Volume Properties
Accessible surface: 492.901	Positive charged surface: 309.033	Negative charged surface: 183.868	Volume: 226.625
Hydrophobic surface: 269.662	Hydrophilic surface: 223.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.