MMsINC Database Search


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

MMsINC code: MMs02388920

Type: Neutral
Formula: C₉H₁₂N₆O₄

SMILES:

O1C(CO)C(O)C(N=[N+]=[N-])C1N1C=CC(=NC1=O)N

InChI:

InChI=1/C9H12N6O4/c10-5-1-2-15(9(18)12-5)8-6(13-14-11)7(17)4(3-16)19-8/h1-2,4,6-8,16-17H,3H2,(H2,10,12,18)/t4-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7059 kcal/mol

Physical Properties
Molecular Weight: 268.233 g/mol	logS: -0.44107	SlogP: -0.9501	Reactive groups: 1

Topological Properties
Globularity: 0.0858139	Sterimol/B1: 3.27729	Sterimol/B2: 3.53571	Sterimol/B3: 4.00151
Sterimol/B4: 6.89014	Sterimol/L: 11.9733

Surface and Volume Properties
Accessible surface: 443.249	Positive charged surface: 257.01	Negative charged surface: 186.239	Volume: 216.375
Hydrophobic surface: 138.393	Hydrophilic surface: 304.856

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.