MMsINC Database Search


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MMsINC code: MMs00002568

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=C1NC(=O)NC12CCc1c(C2)cccc1

InChI:

InChI=1/C12H12N2O2/c15-10-12(14-11(16)13-10)6-5-8-3-1-2-4-9(8)7-12/h1-4H,5-7H2,(H2,13,14,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8517 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.35549	SlogP: 0.75344	Reactive groups: 0

Topological Properties
Globularity: 0.16171	Sterimol/B1: 3.42625	Sterimol/B2: 3.80227	Sterimol/B3: 3.95473
Sterimol/B4: 4.26786	Sterimol/L: 12.5573

Surface and Volume Properties
Accessible surface: 392.733	Positive charged surface: 236.277	Negative charged surface: 156.456	Volume: 198.625
Hydrophobic surface: 255.635	Hydrophilic surface: 137.098

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.