MMsINC Database Search


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MMsINC code: MMs02345485

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c2cccc1)C

InChI:

InChI=1/C12H12N2O2/c1-13-7-11(15)14-9-5-3-2-4-8(9)6-10(14)12(13)16/h2-5,10H,6-7H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4963 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.88027	SlogP: 0.41627	Reactive groups: 0

Topological Properties
Globularity: 0.0606853	Sterimol/B1: 2.46398	Sterimol/B2: 3.69991	Sterimol/B3: 4.09529
Sterimol/B4: 4.7139	Sterimol/L: 12.5149

Surface and Volume Properties
Accessible surface: 404.418	Positive charged surface: 274.518	Negative charged surface: 129.9	Volume: 202.125
Hydrophobic surface: 328.664	Hydrophilic surface: 75.754

Pharmacophoric Properties
Hydrogen bond donors: 0	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.