MMsINC Database Search


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

MMsINC code: MMs01085061

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O=C1NCCc2c1[nH]c1c2cc(cc1C)C

InChI:

InChI=1/C13H14N2O/c1-7-5-8(2)11-10(6-7)9-3-4-14-13(16)12(9)15-11/h5-6,15H,3-4H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8007 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.79209	SlogP: 2.07061	Reactive groups: 0

Topological Properties
Globularity: 0.0326727	Sterimol/B1: 2.33529	Sterimol/B2: 2.75699	Sterimol/B3: 3.00461
Sterimol/B4: 6.99371	Sterimol/L: 12.0608

Surface and Volume Properties
Accessible surface: 427.364	Positive charged surface: 281.226	Negative charged surface: 140.51	Volume: 212.125
Hydrophobic surface: 326.129	Hydrophilic surface: 101.235

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.