MMsINC Database Search


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MMsINC code: MMs02460176

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

O1CC(n2c3ncnc(OCC)c3nc2)C(O)C1CO

InChI:

InChI=1/C12H16N4O4/c1-2-19-12-9-11(13-5-14-12)16(6-15-9)7-4-20-8(3-17)10(7)18/h5-8,10,17-18H,2-4H2,1H3/t7-,8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8944 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -1.9412	SlogP: -0.3864	Reactive groups: 0

Topological Properties
Globularity: 0.0610506	Sterimol/B1: 3.31603	Sterimol/B2: 3.35221	Sterimol/B3: 3.91952
Sterimol/B4: 6.53452	Sterimol/L: 14.9421

Surface and Volume Properties
Accessible surface: 500.432	Positive charged surface: 389.414	Negative charged surface: 111.018	Volume: 247.875
Hydrophobic surface: 272.244	Hydrophilic surface: 228.188

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.