MMsINC Database Search


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MMsINC code: MMs02140062

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

o1cncc1-c1ccc(NC(=O)C2CC2)cc1

InChI:

InChI=1/C13H12N2O2/c16-13(10-1-2-10)15-11-5-3-9(4-6-11)12-7-14-8-17-12/h3-8,10H,1-2H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1438 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -3.10554	SlogP: 2.6901	Reactive groups: 0

Topological Properties
Globularity: 0.0277656	Sterimol/B1: 2.65028	Sterimol/B2: 2.68656	Sterimol/B3: 3.43363
Sterimol/B4: 5.15897	Sterimol/L: 15.8262

Surface and Volume Properties
Accessible surface: 454.764	Positive charged surface: 299.1	Negative charged surface: 155.664	Volume: 219.25
Hydrophobic surface: 303.509	Hydrophilic surface: 151.255

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.