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MMsINC code: MMs03204657

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2c(nc1)ncnc2

InChI:

InChI=1/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-9-5(14)1-11-3-12-9/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2138 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -0.93054	SlogP: -1.4667	Reactive groups: 0

Topological Properties
Globularity: 0.0693156	Sterimol/B1: 2.37254	Sterimol/B2: 3.2643	Sterimol/B3: 3.78472
Sterimol/B4: 5.00477	Sterimol/L: 13.5437

Surface and Volume Properties
Accessible surface: 436.248	Positive charged surface: 328.765	Negative charged surface: 107.483	Volume: 214.625
Hydrophobic surface: 188.985	Hydrophilic surface: 247.263

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03204658
PUBCHEM-ZINC05117036