MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02484312

Type: Neutral
Formula: C₉H₁₁N₅O₄

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H11N5O4/c10-13-12-5-3-8(18-6(5)4-15)14-2-1-7(16)11-9(14)17/h1-2,5-6,8,15H,3-4H2,(H,11,16,17)/t5-,6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6645 kcal/mol

Physical Properties
Molecular Weight: 253.218 g/mol	logS: -0.64462	SlogP: -0.1619	Reactive groups: 1

Topological Properties
Globularity: 0.102255	Sterimol/B1: 2.75269	Sterimol/B2: 3.2147	Sterimol/B3: 3.99813
Sterimol/B4: 6.54998	Sterimol/L: 12.2125

Surface and Volume Properties
Accessible surface: 426.63	Positive charged surface: 234.786	Negative charged surface: 191.844	Volume: 205.375
Hydrophobic surface: 167.88	Hydrophilic surface: 258.75

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.