MMsINC Database Search


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

MMsINC code: MMs01771391

Type: Neutral
Formula: C₈H₉N₃O₄

SMILES:

O([N+](=O)[O-])CCNC(=O)c1cccnc1

InChI:

InChI=1/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5061 kcal/mol

Physical Properties
Molecular Weight: 211.177 g/mol	logS: -1.16636	SlogP: 0.0197	Reactive groups: 1

Topological Properties
Globularity: 0.0307742	Sterimol/B1: 2.95702	Sterimol/B2: 2.99067	Sterimol/B3: 3.9815
Sterimol/B4: 4.11886	Sterimol/L: 13.4873

Surface and Volume Properties
Accessible surface: 408.196	Positive charged surface: 234.272	Negative charged surface: 173.924	Volume: 179.25
Hydrophobic surface: 248.371	Hydrophilic surface: 159.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.