MMsINC Database Search


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MMsINC code: MMs00111643

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

Oc1ccc(cc1)\C=N\c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3642 kcal/mol

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

Topological Properties
Globularity: 0.0288151	Sterimol/B1: 2.4821	Sterimol/B2: 2.56265	Sterimol/B3: 3.23444
Sterimol/B4: 5.72778	Sterimol/L: 15.1708

Surface and Volume Properties
Accessible surface: 457.616	Positive charged surface: 270.499	Negative charged surface: 187.118	Volume: 220.625
Hydrophobic surface: 389.745	Hydrophilic surface: 67.871

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.