MMsINC Database Search


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MMsINC code: MMs03465156

Type: Neutral
Formula: C₁₃H₁₉N₅O₄

SMILES:

O=C1NC(=Nc2n(cnc12)CCC(COC(=O)CC)CO)N

InChI:

InChI=1/C13H19N5O4/c1-2-9(20)22-6-8(5-19)3-4-18-7-15-10-11(18)16-13(14)17-12(10)21/h7-8,19H,2-6H2,1H3,(H3,14,16,17,21)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2656 kcal/mol

Physical Properties
Molecular Weight: 309.326 g/mol	logS: -1.79393	SlogP: -0.2091	Reactive groups: 1

Topological Properties
Globularity: 0.0720508	Sterimol/B1: 2.38483	Sterimol/B2: 4.49717	Sterimol/B3: 5.21466
Sterimol/B4: 5.38072	Sterimol/L: 17.7876

Surface and Volume Properties
Accessible surface: 565.687	Positive charged surface: 422.064	Negative charged surface: 143.622	Volume: 280.375
Hydrophobic surface: 286.997	Hydrophilic surface: 278.69

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.