MMsINC Database Search


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MMsINC code: MMs02404913

Type: Neutral
Formula: C₁₂H₁₉N₅O₅

SMILES:

OC(C(O)C(O)CO)C(O)CNc1ncnc2n(ncc12)C

InChI:

InChI=1/C12H19N5O5/c1-17-12-6(2-16-17)11(14-5-15-12)13-3-7(19)9(21)10(22)8(20)4-18/h2,5,7-10,18-22H,3-4H2,1H3,(H,13,14,15)/t7-,8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0173 kcal/mol

Physical Properties
Molecular Weight: 313.314 g/mol	logS: -0.32399	SlogP: -2.4297	Reactive groups: 0

Topological Properties
Globularity: 0.0341655	Sterimol/B1: 3.192	Sterimol/B2: 3.58885	Sterimol/B3: 3.63005
Sterimol/B4: 5.27551	Sterimol/L: 18.7678

Surface and Volume Properties
Accessible surface: 551.507	Positive charged surface: 430.246	Negative charged surface: 115.701	Volume: 275.375
Hydrophobic surface: 269.241	Hydrophilic surface: 282.266

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.