MMsINC Database Search


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MMsINC code: MMs01915880

Type: Neutral
Formula: C₁₉H₂₁N₅O₃

SMILES:

O(C)c1ccc(Nc2nc(ncc2C(OCC)=O)-n2nc(cc2C)C)cc1

InChI:

InChI=1/C19H21N5O3/c1-5-27-18(25)16-11-20-19(24-13(3)10-12(2)23-24)22-17(16)21-14-6-8-15(26-4)9-7-14/h6-11H,5H2,1-4H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.248 kcal/mol

Physical Properties
Molecular Weight: 367.409 g/mol	logS: -4.36107	SlogP: 3.20804	Reactive groups: 0

Topological Properties
Globularity: 0.0320512	Sterimol/B1: 2.874	Sterimol/B2: 3.45439	Sterimol/B3: 6.02231
Sterimol/B4: 7.57092	Sterimol/L: 17.1267

Surface and Volume Properties
Accessible surface: 654.454	Positive charged surface: 469.148	Negative charged surface: 185.307	Volume: 350.125
Hydrophobic surface: 546.371	Hydrophilic surface: 108.083

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

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.