MMsINC Database Search


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MMsINC code: MMs00427696

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

OC(=O)c1cn(nc1C)Cc1ccccc1

InChI:

InChI=1/C12H12N2O2/c1-9-11(12(15)16)8-14(13-9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2855 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.76562	SlogP: 2.20442	Reactive groups: 0

Topological Properties
Globularity: 0.119295	Sterimol/B1: 2.20637	Sterimol/B2: 3.26318	Sterimol/B3: 4.23995
Sterimol/B4: 6.00706	Sterimol/L: 12.8005

Surface and Volume Properties
Accessible surface: 438.659	Positive charged surface: 263.941	Negative charged surface: 174.718	Volume: 210.375
Hydrophobic surface: 315.104	Hydrophilic surface: 123.555

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

MMs00427697
ASINEX-ZINC04998494