MMsINC Database Search


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

MMsINC code: MMs03782112

Type: Neutral
Formula: C₉H₁₂N₆O₄

SMILES:

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

InChI:

InChI=1/C9H12N6O4/c10-4-2-15(9(18)12-8(4)17)7-1-5(13-14-11)6(3-16)19-7/h2,5-7,16H,1,3,10H2,(H,12,17,18)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9354 kcal/mol

Physical Properties
Molecular Weight: 268.233 g/mol	logS: -0.40153	SlogP: -0.8755	Reactive groups: 1

Topological Properties
Globularity: 0.157347	Sterimol/B1: 2.52298	Sterimol/B2: 4.79932	Sterimol/B3: 4.80127
Sterimol/B4: 5.35319	Sterimol/L: 12.5519

Surface and Volume Properties
Accessible surface: 451.522	Positive charged surface: 272.175	Negative charged surface: 179.348	Volume: 217.375
Hydrophobic surface: 146.022	Hydrophilic surface: 305.5

Pharmacophoric Properties
Hydrogen bond donors: 3	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.