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MMsINC code: MMs02626488

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O(C)c1cc2[nH]c3c(CCN=C3)c2cc1

InChI:

InChI=1/C12H12N2O/c1-15-8-2-3-9-10-4-5-13-7-12(10)14-11(9)6-8/h2-3,6-7,14H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4688 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.16283	SlogP: 2.15147	Reactive groups: 0

Topological Properties
Globularity: 0.0240167	Sterimol/B1: 2.88821	Sterimol/B2: 2.90434	Sterimol/B3: 3.45522
Sterimol/B4: 4.46762	Sterimol/L: 13.4343

Surface and Volume Properties
Accessible surface: 408.669	Positive charged surface: 303.939	Negative charged surface: 99.1937	Volume: 196.75
Hydrophobic surface: 322.494	Hydrophilic surface: 86.175

Pharmacophoric Properties
Hydrogen bond donors: 1	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.