MMsINC Database Search


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MMsINC code: MMs02235337

Type: Neutral
Formula: C₉H₁₂N₄O₅

SMILES:

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

InChI:

InChI=1/C9H12N4O5/c10-9(15)12(4-1-5-14)11-6-7-2-3-8(18-7)13(16)17/h2-3,6,14H,1,4-5H2,(H2,10,15)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0093 kcal/mol

Physical Properties
Molecular Weight: 256.218 g/mol	logS: -2.46376	SlogP: 0.2848	Reactive groups: 0

Topological Properties
Globularity: 0.290974	Sterimol/B1: 2.63921	Sterimol/B2: 4.02946	Sterimol/B3: 5.63216
Sterimol/B4: 6.14198	Sterimol/L: 11.9764

Surface and Volume Properties
Accessible surface: 454.314	Positive charged surface: 270.782	Negative charged surface: 183.532	Volume: 215.875
Hydrophobic surface: 191.062	Hydrophilic surface: 263.252

Pharmacophoric Properties
Hydrogen bond donors: 2	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.