MMsINC Database Search


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MMsINC code: MMs02177469

Type: Neutral
Formula: C₁₂H₁₂N₂O₂

SMILES:

O(C(=O)c1ncccc1-n1cccc1)CC

InChI:

InChI=1/C12H12N2O2/c1-2-16-12(15)11-10(6-5-7-13-11)14-8-3-4-9-14/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8316 kcal/mol

Physical Properties
Molecular Weight: 216.24 g/mol	logS: -1.14969	SlogP: 2.049	Reactive groups: 0

Topological Properties
Globularity: 0.0925022	Sterimol/B1: 2.41723	Sterimol/B2: 4.17313	Sterimol/B3: 4.98308
Sterimol/B4: 6.24088	Sterimol/L: 12.0384

Surface and Volume Properties
Accessible surface: 437.542	Positive charged surface: 269.143	Negative charged surface: 168.399	Volume: 212.75
Hydrophobic surface: 334.287	Hydrophilic surface: 103.255

Pharmacophoric Properties
Hydrogen bond donors: 0	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.