MMsINC Database Search


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MMsINC code: MMs00489033

Type: Neutral
Formula: C₁₂H₁₂N₂O₃

SMILES:

O(C(=O)C(C(=O)c1ccc(N)cc1)C#N)CC

InChI:

InChI=1/C12H12N2O3/c1-2-17-12(16)10(7-13)11(15)8-3-5-9(14)6-4-8/h3-6,10H,2,14H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8819 kcal/mol

Physical Properties
Molecular Weight: 232.239 g/mol	logS: -2.2799	SlogP: 1.15438	Reactive groups: 0

Topological Properties
Globularity: 0.0400936	Sterimol/B1: 2.49455	Sterimol/B2: 3.14851	Sterimol/B3: 4.59306
Sterimol/B4: 5.13437	Sterimol/L: 15.661

Surface and Volume Properties
Accessible surface: 464.454	Positive charged surface: 272.181	Negative charged surface: 192.274	Volume: 218.5
Hydrophobic surface: 254.282	Hydrophilic surface: 210.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.