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MMsINC code: MMs00000693

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C(NCCc1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C13H16N2O/c1-9-11(7-8-14-10(2)16)12-5-3-4-6-13(12)15-9/h3-6,15H,7-8H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0116 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.20313	SlogP: 2.15489	Reactive groups: 0

Topological Properties
Globularity: 0.0581194	Sterimol/B1: 2.14906	Sterimol/B2: 2.96158	Sterimol/B3: 3.74629
Sterimol/B4: 8.06415	Sterimol/L: 13.9257

Surface and Volume Properties
Accessible surface: 457.883	Positive charged surface: 285.614	Negative charged surface: 167.274	Volume: 226.25
Hydrophobic surface: 372.646	Hydrophilic surface: 85.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.