MMsINC Database Search


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MMsINC code: MMs02325030

Type: Neutral
Formula: C₈H₁₀N₄O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)NCCO

InChI:

InChI=1/C8H10N4O5/c13-4-3-9-8(14)11-10-5-6-1-2-7(17-6)12(15)16/h1-2,5,13H,3-4H2,(H2,9,11,14)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6497 kcal/mol

Physical Properties
Molecular Weight: 242.191 g/mol	logS: -2.26199	SlogP: -0.1868	Reactive groups: 0

Topological Properties
Globularity: 0.0165894	Sterimol/B1: 2.59534	Sterimol/B2: 2.72271	Sterimol/B3: 3.3268
Sterimol/B4: 6.31717	Sterimol/L: 13.3875

Surface and Volume Properties
Accessible surface: 468.088	Positive charged surface: 274.453	Negative charged surface: 193.635	Volume: 199.75
Hydrophobic surface: 198.601	Hydrophilic surface: 269.487

Pharmacophoric Properties
Hydrogen bond donors: 3	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.