MMsINC Database Search


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

MMsINC code: MMs02038637

Type: Neutral
Formula: C₉H₁₁N₅O₄

SMILES:

O1C(N2C=CC(=O)NC2=O)C(N=[N+]=[N-])CC1CO

InChI:

InChI=1/C9H11N5O4/c10-13-12-6-3-5(4-15)18-8(6)14-2-1-7(16)11-9(14)17/h1-2,5-6,8,15H,3-4H2,(H,11,16,17)/t5-,6+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8218 kcal/mol

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

Topological Properties
Globularity: 0.074303	Sterimol/B1: 2.50001	Sterimol/B2: 2.61067	Sterimol/B3: 3.59748
Sterimol/B4: 8.31032	Sterimol/L: 12.394

Surface and Volume Properties
Accessible surface: 433.685	Positive charged surface: 246.958	Negative charged surface: 186.727	Volume: 206
Hydrophobic surface: 186.718	Hydrophilic surface: 246.967

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.