MMsINC Database Search


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

MMsINC code: MMs02419988

Type: Neutral
Formula: C₉H₁₄N₄O₄

SMILES:

O1C(CO)C(O)CC1n1cnc(N)c1C(=O)N

InChI:

InChI=1/C9H14N4O4/c10-8-7(9(11)16)13(3-12-8)6-1-4(15)5(2-14)17-6/h3-6,14-15H,1-2,10H2,(H2,11,16)/t4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4381 kcal/mol

Physical Properties
Molecular Weight: 242.235 g/mol	logS: -0.28919	SlogP: -1.6996	Reactive groups: 0

Topological Properties
Globularity: 0.0913021	Sterimol/B1: 2.38608	Sterimol/B2: 3.02747	Sterimol/B3: 3.53265
Sterimol/B4: 6.01898	Sterimol/L: 11.9708

Surface and Volume Properties
Accessible surface: 414.006	Positive charged surface: 305.267	Negative charged surface: 108.739	Volume: 206.375
Hydrophobic surface: 134.881	Hydrophilic surface: 279.125

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.