MMsINC Database Search


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MMsINC code: MMs02304483

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

OC(=O)C(N)Cc1cc2c(nc1)cccc2

InChI:

InChI=1/C12H12N2O2/c13-10(12(15)16)6-8-5-9-3-1-2-4-11(9)14-7-8/h1-5,7,10H,6,13H2,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9613 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.69565	SlogP: 1.18917	Reactive groups: 0

Topological Properties
Globularity: 0.043664	Sterimol/B1: 2.85105	Sterimol/B2: 2.8826	Sterimol/B3: 3.19491
Sterimol/B4: 5.03097	Sterimol/L: 13.6532

Surface and Volume Properties
Accessible surface: 420.695	Positive charged surface: 242.808	Negative charged surface: 172.352	Volume: 205.125
Hydrophobic surface: 262.479	Hydrophilic surface: 158.216

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.