MMsINC Database Search


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MMsINC code: MMs03224256

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O(C)c1ccccc1\C=N\c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.661 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.41312	SlogP: 2.8408	Reactive groups: 0

Topological Properties
Globularity: 0.00524297	Sterimol/B1: 2.30179	Sterimol/B2: 2.37316	Sterimol/B3: 2.37693
Sterimol/B4: 7.25076	Sterimol/L: 14.1632

Surface and Volume Properties
Accessible surface: 445.185	Positive charged surface: 308.322	Negative charged surface: 136.864	Volume: 217.125
Hydrophobic surface: 409.603	Hydrophilic surface: 35.582

Pharmacophoric Properties
Hydrogen bond donors: 0	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.