MMsINC Database Search


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MMsINC code: MMs02138189

Type: Neutral
Formula: C₁₃H₁₉N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)NC(CC)COC(=O)C)C

InChI:

InChI=1/C13H19N5O4/c1-5-8(6-22-7(2)19)14-12-15-9-10(16-12)17(3)13(21)18(4)11(9)20/h8H,5-6H2,1-4H3,(H2,14,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.00488038 kcal/mol

Physical Properties
Molecular Weight: 309.326 g/mol	logS: -2.13703	SlogP: 0.8051	Reactive groups: 0

Topological Properties
Globularity: 0.0519287	Sterimol/B1: 2.15899	Sterimol/B2: 2.4282	Sterimol/B3: 4.85119
Sterimol/B4: 7.07719	Sterimol/L: 16.8801

Surface and Volume Properties
Accessible surface: 544.023	Positive charged surface: 402.599	Negative charged surface: 141.424	Volume: 278.375
Hydrophobic surface: 356.32	Hydrophilic surface: 187.703

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.