MMsINC Database Search


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MMsINC code: MMs00142482

Type: Neutral
Formula: C₁₇H₁₉N₅O₄

SMILES:

O(C)c1cc(N2CC(O)Cn3c4c(nc23)N(C)C(=O)N(C)C4=O)ccc1

InChI:

InChI=1/C17H19N5O4/c1-19-14-13(15(24)20(2)17(19)25)22-9-11(23)8-21(16(22)18-14)10-5-4-6-12(7-10)26-3/h4-7,11,23H,8-9H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3851 kcal/mol

Physical Properties
Molecular Weight: 357.37 g/mol	logS: -3.03802	SlogP: 1.3125	Reactive groups: 0

Topological Properties
Globularity: 0.024822	Sterimol/B1: 2.34636	Sterimol/B2: 2.67014	Sterimol/B3: 3.29469
Sterimol/B4: 9.93918	Sterimol/L: 14.9884

Surface and Volume Properties
Accessible surface: 573.601	Positive charged surface: 436.882	Negative charged surface: 136.719	Volume: 317
Hydrophobic surface: 416.004	Hydrophilic surface: 157.597

Pharmacophoric Properties
Hydrogen bond donors: 1	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.