MMsINC Database Search


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MMsINC code: MMs02411691

Type: Neutral
Formula: C₁₁H₁₄N₄O₆

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1OC

InChI:

InChI=1/C11H14N4O6/c1-20-11-14-5-8(12-3-13-9(5)19)15(11)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H,12,13,19)/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.749 kcal/mol

Physical Properties
Molecular Weight: 298.255 g/mol	logS: -1.26685	SlogP: -1.9981	Reactive groups: 0

Topological Properties
Globularity: 0.0996089	Sterimol/B1: 3.02929	Sterimol/B2: 3.14272	Sterimol/B3: 3.53314
Sterimol/B4: 7.62735	Sterimol/L: 12.2358

Surface and Volume Properties
Accessible surface: 469.975	Positive charged surface: 370.842	Negative charged surface: 99.1328	Volume: 241.875
Hydrophobic surface: 210.513	Hydrophilic surface: 259.462

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules: no related molecules available.