MMsINC Database Search


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MMsINC code: MMs02218680

Type: Neutral
Formula: C₈H₁₀N₄O₅

SMILES:

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

InChI:

InChI=1/C8H10N4O5/c9-8(14)11(3-4-13)10-5-6-1-2-7(17-6)12(15)16/h1-2,5,13H,3-4H2,(H2,9,14)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7374 kcal/mol

Physical Properties
Molecular Weight: 242.191 g/mol	logS: -2.26199	SlogP: -0.1053	Reactive groups: 0

Topological Properties
Globularity: 0.0537028	Sterimol/B1: 2.52656	Sterimol/B2: 2.70007	Sterimol/B3: 3.55737
Sterimol/B4: 6.56954	Sterimol/L: 13.3238

Surface and Volume Properties
Accessible surface: 446.352	Positive charged surface: 259.687	Negative charged surface: 186.665	Volume: 198.375
Hydrophobic surface: 172.614	Hydrophilic surface: 273.738

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.