MMsINC Database Search


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

MMsINC code: MMs03403627

Type: Neutral
Formula: C₁₂H₁₂N₄O₄

SMILES:

O1C(C#C)(CO)C(O)CC1n1c2NC=NC(=O)c2nc1

InChI:

InChI=1/C12H12N4O4/c1-2-12(4-17)7(18)3-8(20-12)16-6-15-9-10(16)13-5-14-11(9)19/h1,5-8,17-18H,3-4H2,(H,13,14,19)/t7-,8+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9629 kcal/mol

Physical Properties
Molecular Weight: 276.252 g/mol	logS: -1.93769	SlogP: -0.783292	Reactive groups: 0

Topological Properties
Globularity: 0.123716	Sterimol/B1: 2.16296	Sterimol/B2: 2.2458	Sterimol/B3: 5.39963
Sterimol/B4: 5.99391	Sterimol/L: 13.2385

Surface and Volume Properties
Accessible surface: 483.082	Positive charged surface: 309.346	Negative charged surface: 173.736	Volume: 239.5
Hydrophobic surface: 241.384	Hydrophilic surface: 241.698

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.