MMsINC Database Search


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MMsINC code: MMs03175228

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c-2ncnc-2c(nc1)N

InChI:

InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-5)15(3-14-8)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1,11H2/t4-,6+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.698 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -0.96268	SlogP: -1.9329	Reactive groups: 0

Topological Properties
Globularity: 0.0931532	Sterimol/B1: 2.53405	Sterimol/B2: 3.15049	Sterimol/B3: 3.70541
Sterimol/B4: 7.04133	Sterimol/L: 12.7686

Surface and Volume Properties
Accessible surface: 447.482	Positive charged surface: 329.816	Negative charged surface: 117.667	Volume: 223
Hydrophobic surface: 172.406	Hydrophilic surface: 275.076

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.