MMsINC Database Search


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MMsINC code: MMs02706717

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

Oc1cc(ccc1)\C=N\c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0707 kcal/mol

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

Topological Properties
Globularity: 0.0262725	Sterimol/B1: 2.57027	Sterimol/B2: 2.89286	Sterimol/B3: 3.2416
Sterimol/B4: 4.26597	Sterimol/L: 15.0954

Surface and Volume Properties
Accessible surface: 462.22	Positive charged surface: 271.308	Negative charged surface: 190.912	Volume: 220.875
Hydrophobic surface: 393.865	Hydrophilic surface: 68.355

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.