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MMsINC code: MMs03175568

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1CC(O)C(CO)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(17)2-18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5138 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.24155	SlogP: -0.9978	Reactive groups: 0

Topological Properties
Globularity: 0.0832572	Sterimol/B1: 2.54395	Sterimol/B2: 3.04593	Sterimol/B3: 3.73315
Sterimol/B4: 6.19228	Sterimol/L: 12.3394

Surface and Volume Properties
Accessible surface: 435.879	Positive charged surface: 344.227	Negative charged surface: 91.6519	Volume: 216.125
Hydrophobic surface: 169.671	Hydrophilic surface: 266.208

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.