MMsINC Database Search


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MMsINC code: MMs02993883

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=C(CNC(=O)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H12N2O2/c1-8(15)13-7-12(16)10-6-14-11-5-3-2-4-9(10)11/h2-6,14H,7H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.204 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.15962	SlogP: 1.4867	Reactive groups: 0

Topological Properties
Globularity: 0.0087893	Sterimol/B1: 2.37715	Sterimol/B2: 2.51241	Sterimol/B3: 3.66045
Sterimol/B4: 4.87953	Sterimol/L: 15.014

Surface and Volume Properties
Accessible surface: 432.537	Positive charged surface: 246.933	Negative charged surface: 180.865	Volume: 208
Hydrophobic surface: 298.4	Hydrophilic surface: 134.137

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.