MMsINC Database Search


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MMsINC code: MMs00046439

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

OC(=O)c1cnn(c1C)-c1ccccc1C

InChI:

InChI=1/C12H12N2O2/c1-8-5-3-4-6-11(8)14-9(2)10(7-13-14)12(15)16/h3-7H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7448 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.98205	SlogP: 2.18734	Reactive groups: 0

Topological Properties
Globularity: 0.0734315	Sterimol/B1: 2.17551	Sterimol/B2: 2.81161	Sterimol/B3: 3.59071
Sterimol/B4: 6.35851	Sterimol/L: 13.3632

Surface and Volume Properties
Accessible surface: 413.664	Positive charged surface: 248.763	Negative charged surface: 164.902	Volume: 209.125
Hydrophobic surface: 309.281	Hydrophilic surface: 104.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00046440
APOLLO-ZINC00161920