MMsINC Database Search


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

MMsINC code: MMs02474869

Type: Neutral
Formula: C₁₀H₁₄N₄O₄

SMILES:

Oc1c(\C=N/NC(=O)NOC)c(cnc1C)CO

InChI:

InChI=1/C10H14N4O4/c1-6-9(16)8(7(5-15)3-11-6)4-12-13-10(17)14-18-2/h3-4,15-16H,5H2,1-2H3,(H2,13,14,17)/b12-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3151 kcal/mol

Physical Properties
Molecular Weight: 254.246 g/mol	logS: -0.33035	SlogP: 0.04882	Reactive groups: 0

Topological Properties
Globularity: 0.0593341	Sterimol/B1: 1.99818	Sterimol/B2: 3.4248	Sterimol/B3: 3.52981
Sterimol/B4: 8.55263	Sterimol/L: 13.9755

Surface and Volume Properties
Accessible surface: 478.668	Positive charged surface: 350.898	Negative charged surface: 127.77	Volume: 226
Hydrophobic surface: 280.715	Hydrophilic surface: 197.953

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.