MMsINC Database Search


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MMsINC code: MMs02449732

Type: Neutral
Formula: C₁₃H₁₈N₄O₄

SMILES:

O1C(C)C(O)C(n2c3ncnc(OCC)c3nc2)C1OC

InChI:

InChI=1/C13H18N4O4/c1-4-20-12-8-11(14-5-15-12)17(6-16-8)9-10(18)7(2)21-13(9)19-3/h5-7,9-10,13,18H,4H2,1-3H3/t7-,9-,10+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6621 kcal/mol

Physical Properties
Molecular Weight: 294.311 g/mol	logS: -2.49432	SlogP: 0.6137	Reactive groups: 0

Topological Properties
Globularity: 0.0980629	Sterimol/B1: 2.49018	Sterimol/B2: 3.92139	Sterimol/B3: 6.01361
Sterimol/B4: 6.06653	Sterimol/L: 16.3071

Surface and Volume Properties
Accessible surface: 537.905	Positive charged surface: 424.1	Negative charged surface: 113.805	Volume: 271.125
Hydrophobic surface: 346.337	Hydrophilic surface: 191.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.