MMsINC Database Search


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MMsINC code: MMs00112440

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=C/1N(c2c(cc(cc2)C)\C\1=N/O)CC=C

InChI:

InChI=1/C12H12N2O2/c1-3-6-14-10-5-4-8(2)7-9(10)11(13-16)12(14)15/h3-5,7,16H,1,6H2,2H3/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0479 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.7201	SlogP: 1.70592	Reactive groups: 0

Topological Properties
Globularity: 0.0579105	Sterimol/B1: 2.92338	Sterimol/B2: 3.08677	Sterimol/B3: 3.44871
Sterimol/B4: 7.08486	Sterimol/L: 12.6458

Surface and Volume Properties
Accessible surface: 436.257	Positive charged surface: 255.534	Negative charged surface: 180.724	Volume: 210.625
Hydrophobic surface: 263.548	Hydrophilic surface: 172.709

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.