MMsINC Database Search


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MMsINC code: MMs01856127

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

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

InChI:

InChI=1/C15H15N3O3/c1-9-17-13-10-5-2-3-6-11(10)21-14(13)15(18-9)16-8-4-7-12(19)20/h2-3,5-6H,4,7-8H2,1H3,(H,19,20)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9757 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -3.72809	SlogP: 2.96112	Reactive groups: 0

Topological Properties
Globularity: 0.0108431	Sterimol/B1: 1.969	Sterimol/B2: 2.37584	Sterimol/B3: 2.51204
Sterimol/B4: 9.0767	Sterimol/L: 17.585

Surface and Volume Properties
Accessible surface: 543.277	Positive charged surface: 356.661	Negative charged surface: 180.529	Volume: 266.25
Hydrophobic surface: 374.396	Hydrophilic surface: 168.881

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

MMs01856128
IBS-ZINC02413766