MMsINC Database Search


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

MMsINC code: MMs02411147

Type: Neutral
Formula: C₁₄H₁₆N₄O₆

SMILES:

O1C(C)C(OC(=O)C)C(OC(=O)C)C1n1c2N=CNC(=O)c2nc1

InChI:

InChI=1/C14H16N4O6/c1-6-10(23-7(2)19)11(24-8(3)20)14(22-6)18-5-17-9-12(18)15-4-16-13(9)21/h4-6,10-11,14H,1-3H3,(H,15,16,21)/t6-,10-,11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2462 kcal/mol

Physical Properties
Molecular Weight: 336.304 g/mol	logS: -2.38062	SlogP: 0.1625	Reactive groups: 0

Topological Properties
Globularity: 0.355914	Sterimol/B1: 2.43083	Sterimol/B2: 4.7343	Sterimol/B3: 5.58812
Sterimol/B4: 7.13533	Sterimol/L: 12.548

Surface and Volume Properties
Accessible surface: 522.057	Positive charged surface: 330.981	Negative charged surface: 191.075	Volume: 287.5
Hydrophobic surface: 300.893	Hydrophilic surface: 221.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.