MMsINC Database Search


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MMsINC code: MMs02901961

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

OC(=O)C(N)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H14N2O2/c13-10(12(15)16)6-5-8-7-14-11-4-2-1-3-9(8)11/h1-4,7,10,14H,5-6,13H2,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2372 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.59878	SlogP: 1.51237	Reactive groups: 0

Topological Properties
Globularity: 0.0806638	Sterimol/B1: 2.51379	Sterimol/B2: 2.75665	Sterimol/B3: 3.57439
Sterimol/B4: 6.41511	Sterimol/L: 12.9803

Surface and Volume Properties
Accessible surface: 439.655	Positive charged surface: 263.51	Negative charged surface: 171.425	Volume: 212.625
Hydrophobic surface: 247.91	Hydrophilic surface: 191.745

Pharmacophoric Properties
Hydrogen bond donors: 4	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.