MMsINC Database Search


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MMsINC code: MMs02317829

Type: Neutral
Formula: C₁₀H₁₂N₄O₆

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N(CC(OCC)=O)C(=O)N

InChI:

InChI=1/C10H12N4O6/c1-2-19-9(15)6-13(10(11)16)12-5-7-3-4-8(20-7)14(17)18/h3-5H,2,6H2,1H3,(H2,11,16)/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0583 kcal/mol

Physical Properties
Molecular Weight: 284.228 g/mol	logS: -3.19991	SlogP: 0.4655	Reactive groups: 1

Topological Properties
Globularity: 0.0646378	Sterimol/B1: 2.59057	Sterimol/B2: 2.98413	Sterimol/B3: 3.54699
Sterimol/B4: 8.05794	Sterimol/L: 15.545

Surface and Volume Properties
Accessible surface: 521.159	Positive charged surface: 294.875	Negative charged surface: 226.285	Volume: 236.75
Hydrophobic surface: 227.322	Hydrophilic surface: 293.837

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.