MMsINC Database Search


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MMsINC code: MMs01925540

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

o1c2c(nc(nc2NCCCC(O)=O)CC)c2c1cccc2

InChI:

InChI=1/C16H17N3O3/c1-2-12-18-14-10-6-3-4-7-11(10)22-15(14)16(19-12)17-9-5-8-13(20)21/h3-4,6-7H,2,5,8-9H2,1H3,(H,20,21)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1837 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.92986	SlogP: 3.21507	Reactive groups: 0

Topological Properties
Globularity: 0.0225389	Sterimol/B1: 2.05487	Sterimol/B2: 2.56332	Sterimol/B3: 3.4266
Sterimol/B4: 9.77618	Sterimol/L: 17.6003

Surface and Volume Properties
Accessible surface: 577.361	Positive charged surface: 385.011	Negative charged surface: 186.381	Volume: 282.875
Hydrophobic surface: 389.244	Hydrophilic surface: 188.117

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01925541
IBS-ZINC05157520