MMsINC Database Search


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MMsINC code: MMs03175268

Type: Neutral
Formula: C₁₀H₁₄N₆O₃

SMILES:

O1C(CO)C(O)C(N)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7064 kcal/mol

Physical Properties
Molecular Weight: 266.261 g/mol	logS: -0.85658	SlogP: -1.9181	Reactive groups: 0

Topological Properties
Globularity: 0.078951	Sterimol/B1: 2.57256	Sterimol/B2: 2.74605	Sterimol/B3: 3.98309
Sterimol/B4: 5.46911	Sterimol/L: 12.994

Surface and Volume Properties
Accessible surface: 443.271	Positive charged surface: 345.01	Negative charged surface: 98.2609	Volume: 225.625
Hydrophobic surface: 148.136	Hydrophilic surface: 295.135

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.