MMsINC Database Search


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MMsINC code: MMs03077400

Type: Neutral
Formula: C₁₀H₁₂N₆O₃

SMILES:

OC1C(O)C(n2nnc3c2ncnc3N)C=C1CO

InChI:

InChI=1/C10H12N6O3/c11-9-6-10(13-3-12-9)16(15-14-6)5-1-4(2-17)7(18)8(5)19/h1,3,5,7-8,17-19H,2H2,(H2,11,12,13)/t5-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8173 kcal/mol

Physical Properties
Molecular Weight: 264.245 g/mol	logS: -0.8068	SlogP: -1.9058	Reactive groups: 0

Topological Properties
Globularity: 0.106112	Sterimol/B1: 2.36614	Sterimol/B2: 3.74441	Sterimol/B3: 5.00938
Sterimol/B4: 5.40501	Sterimol/L: 13.6046

Surface and Volume Properties
Accessible surface: 461.027	Positive charged surface: 327.288	Negative charged surface: 133.739	Volume: 222
Hydrophobic surface: 120.306	Hydrophilic surface: 340.721

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.