MMsINC Database Search


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MMsINC code: MMs02325043

Type: Neutral
Formula: C₉H₁₂N₄O₅

SMILES:

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

InChI:

InChI=1/C9H12N4O5/c1-6(14)5-12(9(10)15)11-4-7-2-3-8(18-7)13(16)17/h2-4,6,14H,5H2,1H3,(H2,10,15)/b11-4-/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3378 kcal/mol

Physical Properties
Molecular Weight: 256.218 g/mol	logS: -2.5892	SlogP: 0.2832	Reactive groups: 0

Topological Properties
Globularity: 0.288719	Sterimol/B1: 2.26302	Sterimol/B2: 3.41439	Sterimol/B3: 5.15242
Sterimol/B4: 6.79538	Sterimol/L: 11.6354

Surface and Volume Properties
Accessible surface: 448.697	Positive charged surface: 263.096	Negative charged surface: 185.601	Volume: 217.875
Hydrophobic surface: 184.159	Hydrophilic surface: 264.538

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.