MMsINC Database Search


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MMsINC code: MMs01227953

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

o1cccc1\C=C\C(=O)NCc1cccnc1

InChI:

InChI=1/C13H12N2O2/c16-13(6-5-12-4-2-8-17-12)15-10-11-3-1-7-14-9-11/h1-9H,10H2,(H,15,16)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5561 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -2.29816	SlogP: 2.2706	Reactive groups: 0

Topological Properties
Globularity: 0.0415923	Sterimol/B1: 2.60746	Sterimol/B2: 3.32431	Sterimol/B3: 4.6124
Sterimol/B4: 4.91098	Sterimol/L: 16.4388

Surface and Volume Properties
Accessible surface: 475.387	Positive charged surface: 283.778	Negative charged surface: 191.609	Volume: 224
Hydrophobic surface: 398.175	Hydrophilic surface: 77.212

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.