MMsINC Database Search


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MMsINC code: MMs03787328

Type: Neutral
Formula: C₁₂H₁₇N₃O₆

SMILES:

OC(C(O)C(O)\C=N\NC(=O)c1cccnc1)C(O)CO

InChI:

InChI=1/C12H17N3O6/c16-6-9(18)11(20)10(19)8(17)5-14-15-12(21)7-2-1-3-13-4-7/h1-5,8-11,16-20H,6H2,(H,15,21)/b14-5+/t8-,9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.055 kcal/mol

Physical Properties
Molecular Weight: 299.283 g/mol	logS: 0.50059	SlogP: -2.7669	Reactive groups: 0

Topological Properties
Globularity: 0.0412566	Sterimol/B1: 2.76731	Sterimol/B2: 3.29094	Sterimol/B3: 3.77054
Sterimol/B4: 4.07117	Sterimol/L: 18.7806

Surface and Volume Properties
Accessible surface: 531.288	Positive charged surface: 366.963	Negative charged surface: 164.325	Volume: 261.5
Hydrophobic surface: 266.315	Hydrophilic surface: 264.973

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.