MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01883346

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

o1c2c(nc(nc2N2CCCC2C(O)=O)C)c2c1cccc2

InChI:

InChI=1/C16H15N3O3/c1-9-17-13-10-5-2-3-7-12(10)22-14(13)15(18-9)19-8-4-6-11(19)16(20)21/h2-3,5,7,11H,4,6,8H2,1H3,(H,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.367 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -4.32773	SlogP: 2.73782	Reactive groups: 0

Topological Properties
Globularity: 0.078202	Sterimol/B1: 2.17201	Sterimol/B2: 2.66744	Sterimol/B3: 4.75031
Sterimol/B4: 8.5019	Sterimol/L: 14.3664

Surface and Volume Properties
Accessible surface: 525.288	Positive charged surface: 336.652	Negative charged surface: 182.549	Volume: 270.25
Hydrophobic surface: 396.149	Hydrophilic surface: 129.139

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01883347
IBS-ZINC04301582