MMsINC Database Search


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MMsINC code: MMs02820379

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

Oc1ccccc1\C=N\c1nccc(c1)C

InChI:

InChI=1/C13H12N2O/c1-10-6-7-14-13(8-10)15-9-11-4-2-3-5-12(11)16/h2-9,16H,1H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4788 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.47471	SlogP: 2.84622	Reactive groups: 0

Topological Properties
Globularity: 0.00606276	Sterimol/B1: 2.13096	Sterimol/B2: 2.50531	Sterimol/B3: 2.68477
Sterimol/B4: 5.80442	Sterimol/L: 14.6499

Surface and Volume Properties
Accessible surface: 447.374	Positive charged surface: 292.9	Negative charged surface: 154.474	Volume: 213.375
Hydrophobic surface: 376.482	Hydrophilic surface: 70.892

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.