MMsINC Database Search


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MMsINC code: MMs01979208

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O=C1N(C)C(=O)c2c1cc(NC(=O)C1CC1)cc2

InChI:

InChI=1/C13H12N2O3/c1-15-12(17)9-5-4-8(6-10(9)13(15)18)14-11(16)7-2-3-7/h4-7H,2-3H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6306 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.44568	SlogP: 1.2609	Reactive groups: 0

Topological Properties
Globularity: 0.0306019	Sterimol/B1: 2.95717	Sterimol/B2: 3.14879	Sterimol/B3: 3.60866
Sterimol/B4: 4.84198	Sterimol/L: 15.3469

Surface and Volume Properties
Accessible surface: 463.514	Positive charged surface: 290.359	Negative charged surface: 173.155	Volume: 224.375
Hydrophobic surface: 291.054	Hydrophilic surface: 172.46

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.