MMsINC Database Search


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MMsINC code: MMs01725316

Type: Neutral
Formula: C₈H₆N₄O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\N1CC(=O)NC1=O

InChI:

InChI=1/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6047 kcal/mol

Physical Properties
Molecular Weight: 238.159 g/mol	logS: -2.89469	SlogP: 0.0735	Reactive groups: 0

Topological Properties
Globularity: 0.00639792	Sterimol/B1: 2.30768	Sterimol/B2: 2.45226	Sterimol/B3: 2.54397
Sterimol/B4: 6.08108	Sterimol/L: 14.5554

Surface and Volume Properties
Accessible surface: 419.763	Positive charged surface: 192.873	Negative charged surface: 226.889	Volume: 182.875
Hydrophobic surface: 130.681	Hydrophilic surface: 289.082

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.