MMsINC Database Search


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MMsINC code: MMs02388858

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1C(n2c3ncnc(N)c3nc2)C(O)CC1CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8928 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.36699	SlogP: -0.8553	Reactive groups: 0

Topological Properties
Globularity: 0.0783609	Sterimol/B1: 2.65172	Sterimol/B2: 2.70696	Sterimol/B3: 4.02501
Sterimol/B4: 5.39357	Sterimol/L: 13.0378

Surface and Volume Properties
Accessible surface: 437.198	Positive charged surface: 348.372	Negative charged surface: 88.8267	Volume: 215.125
Hydrophobic surface: 181.061	Hydrophilic surface: 256.137

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.