MMsINC Database Search


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MMsINC code: MMs00829643

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1C(CO)C(O)CC1n1c2ncnc(N)c2nc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7069 kcal/mol

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

Topological Properties
Globularity: 0.0639682	Sterimol/B1: 2.23601	Sterimol/B2: 2.44571	Sterimol/B3: 3.96426
Sterimol/B4: 5.4944	Sterimol/L: 13.7913

Surface and Volume Properties
Accessible surface: 453.719	Positive charged surface: 355.195	Negative charged surface: 98.5236	Volume: 217.375
Hydrophobic surface: 186.469	Hydrophilic surface: 267.25

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.