MMsINC Database Search


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

MMsINC code: MMs02413369

Type: Neutral
Formula: C₁₁H₁₄N₄O₄

SMILES:

O1C(CO)C(O)CC1n1c2N=CN(C)C(=O)c2nc1

InChI:

InChI=1/C11H14N4O4/c1-14-4-13-10-9(11(14)18)12-5-15(10)8-2-6(17)7(3-16)19-8/h4-8,16-17H,2-3H2,1H3/t6-,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7444 kcal/mol

Physical Properties
Molecular Weight: 266.257 g/mol	logS: -0.91305	SlogP: -0.6353	Reactive groups: 0

Topological Properties
Globularity: 0.066591	Sterimol/B1: 3.0725	Sterimol/B2: 3.52237	Sterimol/B3: 3.91146
Sterimol/B4: 4.13576	Sterimol/L: 14.5916

Surface and Volume Properties
Accessible surface: 467.421	Positive charged surface: 362.752	Negative charged surface: 104.669	Volume: 230.375
Hydrophobic surface: 270.975	Hydrophilic surface: 196.446

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.