MMsINC Database Search


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MMsINC code: MMs00482822

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

OC(=O)C(N)Cc1nc2c(cc1)cccc2

InChI:

InChI=1/C12H12N2O2/c13-10(12(15)16)7-9-6-5-8-3-1-2-4-11(8)14-9/h1-6,10H,7,13H2,(H,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0327 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.84857	SlogP: 1.18917	Reactive groups: 0

Topological Properties
Globularity: 0.0638487	Sterimol/B1: 3.33529	Sterimol/B2: 3.52614	Sterimol/B3: 3.73388
Sterimol/B4: 4.77809	Sterimol/L: 13.5648

Surface and Volume Properties
Accessible surface: 429.478	Positive charged surface: 245.937	Negative charged surface: 178.256	Volume: 205.25
Hydrophobic surface: 275.362	Hydrophilic surface: 154.116

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.