MMsINC Database Search


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MMsINC code: MMs02238467

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=C1Nc2c(cccc2NC(=O)C)C(=C1)C

InChI:

InChI=1/C12H12N2O2/c1-7-6-11(16)14-12-9(7)4-3-5-10(12)13-8(2)15/h3-6H,1-2H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9643 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -2.75504	SlogP: 2.0004	Reactive groups: 0

Topological Properties
Globularity: 0.0219621	Sterimol/B1: 2.4175	Sterimol/B2: 2.51518	Sterimol/B3: 4.71458
Sterimol/B4: 5.66825	Sterimol/L: 13.2088

Surface and Volume Properties
Accessible surface: 416.054	Positive charged surface: 242.402	Negative charged surface: 173.652	Volume: 204
Hydrophobic surface: 304.152	Hydrophilic surface: 111.902

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.