MMsINC Database Search


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MMsINC code: MMs02381137

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1C(C)C(O)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6+,7+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9563 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.49243	SlogP: -0.8569	Reactive groups: 0

Topological Properties
Globularity: 0.0898949	Sterimol/B1: 2.45048	Sterimol/B2: 2.78435	Sterimol/B3: 4.57476
Sterimol/B4: 5.3603	Sterimol/L: 13.7982

Surface and Volume Properties
Accessible surface: 441.186	Positive charged surface: 347.406	Negative charged surface: 93.7793	Volume: 219.375
Hydrophobic surface: 185.347	Hydrophilic surface: 255.839

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.