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MMsINC code: MMs03169224

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1CC(n2c3ncnc(N)c3nc2)C(O)C1CO

InChI:

InChI=1/C10H13N5O3/c11-9-7-10(13-3-12-9)15(4-14-7)5-2-18-6(1-16)8(5)17/h3-6,8,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8014 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.28449	SlogP: -1.2029	Reactive groups: 0

Topological Properties
Globularity: 0.0925794	Sterimol/B1: 2.38652	Sterimol/B2: 2.67314	Sterimol/B3: 4.42002
Sterimol/B4: 5.47591	Sterimol/L: 13.6977

Surface and Volume Properties
Accessible surface: 436.835	Positive charged surface: 349.643	Negative charged surface: 87.1919	Volume: 215.875
Hydrophobic surface: 186.363	Hydrophilic surface: 250.472

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.