MMsINC Database Search


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MMsINC code: MMs03212761

Type: Neutral
Formula: C₁₃H₁₉N₅O₄

SMILES:

O1C(COC)C(OC)C(OC)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C13H19N5O4/c1-19-4-7-9(20-2)10(21-3)13(22-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13H,4H2,1-3H3,(H2,14,15,16)/t7-,9-,10+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8776 kcal/mol

Physical Properties
Molecular Weight: 309.326 g/mol	logS: -1.99822	SlogP: 0.0778	Reactive groups: 0

Topological Properties
Globularity: 0.082317	Sterimol/B1: 2.33704	Sterimol/B2: 3.5965	Sterimol/B3: 4.08562
Sterimol/B4: 7.73634	Sterimol/L: 15.2133

Surface and Volume Properties
Accessible surface: 542.079	Positive charged surface: 466.509	Negative charged surface: 75.5702	Volume: 280.875
Hydrophobic surface: 361.246	Hydrophilic surface: 180.833

Pharmacophoric Properties
Hydrogen bond donors: 1	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.