MMsINC Database Search


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MMsINC code: MMs03660827

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

ONC(\C=C\c1c2c([nH]c1)cccc2)=C

InChI:

InChI=1/C12H12N2O/c1-9(14-15)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-8,13-15H,1H2/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9424 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.21069	SlogP: 2.6736	Reactive groups: 1

Topological Properties
Globularity: 1.81167e-06	Sterimol/B1: 2.09733	Sterimol/B2: 2.10818	Sterimol/B3: 3.25423
Sterimol/B4: 5.36125	Sterimol/L: 13.8064

Surface and Volume Properties
Accessible surface: 420.793	Positive charged surface: 216.409	Negative charged surface: 199.081	Volume: 201.625
Hydrophobic surface: 260.943	Hydrophilic surface: 159.85

Pharmacophoric Properties
Hydrogen bond donors: 3	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.