MMsINC Database Search


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MMsINC code: MMs03175505

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2N

InChI:

InChI=1/C10H13N5O4/c11-8-4-1-14-15(9(4)13-3-12-8)10-7(18)6(17)5(2-16)19-10/h1,3,5-7,10,16-18H,2H2,(H2,11,12,13)/t5-,6+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.611 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -0.8257	SlogP: -1.8845	Reactive groups: 0

Topological Properties
Globularity: 0.120502	Sterimol/B1: 2.44487	Sterimol/B2: 3.94551	Sterimol/B3: 4.29807
Sterimol/B4: 6.05467	Sterimol/L: 13.7919

Surface and Volume Properties
Accessible surface: 462.011	Positive charged surface: 363.315	Negative charged surface: 92.8596	Volume: 221.875
Hydrophobic surface: 182.975	Hydrophilic surface: 279.036

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.