MMsINC Database Search


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

MMsINC code: MMs02407967

Type: Neutral
Formula: C₉H₁₁N₄O₅+

SMILES:

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

InChI:

InChI=1/C9H10N4O5/c10-12-4-2-13(9(17)11-8(4)16)7-1-5(15)6(3-14)18-7/h2,5-7,14-15H,1,3H2/p+1/t5-,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.62146 kcal/mol

Physical Properties
Molecular Weight: 255.21 g/mol	logS: -0.35261	SlogP: -1.29912	Reactive groups: 0

Topological Properties
Globularity: 0.0993521	Sterimol/B1: 3.14735	Sterimol/B2: 3.8233	Sterimol/B3: 4.49524
Sterimol/B4: 5.14282	Sterimol/L: 12.4456

Surface and Volume Properties
Accessible surface: 435.177	Positive charged surface: 262.173	Negative charged surface: 173.004	Volume: 204.875
Hydrophobic surface: 156.888	Hydrophilic surface: 278.289

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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.