MMsINC Database Search


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MMsINC code: MMs03403628

Type: Neutral
Formula: C₁₂H₁₂N₄O₃

SMILES:

O1C(C#C)(CO)C(O)CC1n1c2ncncc2nc1

InChI:

InChI=1/C12H12N4O3/c1-2-12(5-17)9(18)3-10(19-12)16-7-15-8-4-13-6-14-11(8)16/h1,4,6-7,9-10,17-18H,3,5H2/t9-,10+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.64 kcal/mol

Physical Properties
Molecular Weight: 260.253 g/mol	logS: -2.2535	SlogP: -0.434092	Reactive groups: 0

Topological Properties
Globularity: 0.12663	Sterimol/B1: 2.18428	Sterimol/B2: 2.21832	Sterimol/B3: 5.42571
Sterimol/B4: 5.83914	Sterimol/L: 12.8315

Surface and Volume Properties
Accessible surface: 473.472	Positive charged surface: 336.412	Negative charged surface: 137.06	Volume: 233.375
Hydrophobic surface: 284.27	Hydrophilic surface: 189.202

Pharmacophoric Properties
Hydrogen bond donors: 2	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.