MMsINC Database Search


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MMsINC code: MMs00003569

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

Oc1cc2[nH]c3c(CCN=C3C)c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7656 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.05666	SlogP: 2.23857	Reactive groups: 0

Topological Properties
Globularity: 0.0349369	Sterimol/B1: 2.17237	Sterimol/B2: 2.60554	Sterimol/B3: 3.21115
Sterimol/B4: 6.29029	Sterimol/L: 12.276

Surface and Volume Properties
Accessible surface: 404.281	Positive charged surface: 270.391	Negative charged surface: 128.316	Volume: 194.375
Hydrophobic surface: 309.792	Hydrophilic surface: 94.489

Pharmacophoric Properties
Hydrogen bond donors: 2	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.