MMsINC Database Search


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

MMsINC code: MMs02499273

Type: Neutral
Formula: C₁₁H₁₆N₄O₆

SMILES:

O1C(CO)C(O)CC1N1C=C(CN(N=O)C)C(=O)NC1=O

InChI:

InChI=1/C11H16N4O6/c1-14(13-20)3-6-4-15(11(19)12-10(6)18)9-2-7(17)8(5-16)21-9/h4,7-9,16-17H,2-3,5H2,1H3,(H,12,18,19)/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3489 kcal/mol

Physical Properties
Molecular Weight: 300.271 g/mol	logS: -0.48584	SlogP: -1.4965	Reactive groups: 0

Topological Properties
Globularity: 0.0935766	Sterimol/B1: 2.80873	Sterimol/B2: 3.14942	Sterimol/B3: 4.09716
Sterimol/B4: 7.16461	Sterimol/L: 13.5645

Surface and Volume Properties
Accessible surface: 499.212	Positive charged surface: 342.359	Negative charged surface: 156.853	Volume: 252.5
Hydrophobic surface: 287.096	Hydrophilic surface: 212.116

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.