MMsINC Database Search


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MMsINC code: MMs01073294

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

Oc1ccccc1C(=O)Nc1ccccc1N

InChI:

InChI=1/C13H12N2O2/c14-10-6-2-3-7-11(10)15-13(17)9-5-1-4-8-12(9)16/h1-8,16H,14H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2174 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.7138	SlogP: 2.2267	Reactive groups: 0

Topological Properties
Globularity: 0.0209654	Sterimol/B1: 2.15308	Sterimol/B2: 2.72603	Sterimol/B3: 3.16299
Sterimol/B4: 5.67522	Sterimol/L: 14.1264

Surface and Volume Properties
Accessible surface: 439.658	Positive charged surface: 257.925	Negative charged surface: 181.733	Volume: 218.375
Hydrophobic surface: 319.394	Hydrophilic surface: 120.264

Pharmacophoric Properties
Hydrogen bond donors: 3	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.