MMsINC Database Search


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MMsINC code: MMs03924296

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

Oc1ccccc1\C=N/c1cc(ccc1)C

InChI:

InChI=1/C14H13NO/c1-11-5-4-7-13(9-11)15-10-12-6-2-3-8-14(12)16/h2-10,16H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1109 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.42159	SlogP: 3.45122	Reactive groups: 0

Topological Properties
Globularity: 0.148849	Sterimol/B1: 2.27278	Sterimol/B2: 4.37013	Sterimol/B3: 4.4744
Sterimol/B4: 5.03514	Sterimol/L: 12.2925

Surface and Volume Properties
Accessible surface: 421.4	Positive charged surface: 262.189	Negative charged surface: 159.211	Volume: 216.375
Hydrophobic surface: 342.936	Hydrophilic surface: 78.464

Pharmacophoric Properties
Hydrogen bond donors: 1	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.