MMsINC Database Search


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MMsINC code: MMs00498263

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O(C)c1ccc(nc1)-n1c(ccc1C)C

InChI:

InChI=1/C12H14N2O/c1-9-4-5-10(2)14(9)12-7-6-11(15-3)8-13-12/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0421 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -1.27625	SlogP: 2.49774	Reactive groups: 0

Topological Properties
Globularity: 0.065763	Sterimol/B1: 2.0047	Sterimol/B2: 2.41853	Sterimol/B3: 3.58917
Sterimol/B4: 7.10853	Sterimol/L: 13.3337

Surface and Volume Properties
Accessible surface: 424.944	Positive charged surface: 288.223	Negative charged surface: 136.722	Volume: 211.125
Hydrophobic surface: 395.719	Hydrophilic surface: 29.225

Pharmacophoric Properties
Hydrogen bond donors: 0	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.