MMsINC Database Search


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MMsINC code: MMs03953035

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O\N=C(\CCC)/c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C13H16N2O/c1-3-6-12(15-16)13-9(2)14-11-8-5-4-7-10(11)13/h4-5,7-8,14,16H,3,6H2,1-2H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5552 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.83265	SlogP: 3.45472	Reactive groups: 0

Topological Properties
Globularity: 0.186265	Sterimol/B1: 2.46725	Sterimol/B2: 3.27723	Sterimol/B3: 5.82982
Sterimol/B4: 7.14375	Sterimol/L: 11.8732

Surface and Volume Properties
Accessible surface: 455.097	Positive charged surface: 281.145	Negative charged surface: 169.138	Volume: 225.5
Hydrophobic surface: 336.989	Hydrophilic surface: 118.108

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