MMsINC Database Search


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MMsINC code: MMs00004239

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O(C(=O)c1ncc2[nH]c3c(c2c1)cccc3)CC

InChI:

InChI=1/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5272 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -3.12518	SlogP: 2.8928	Reactive groups: 0

Topological Properties
Globularity: 0.0065768	Sterimol/B1: 2.37511	Sterimol/B2: 2.37561	Sterimol/B3: 4.33836
Sterimol/B4: 4.39571	Sterimol/L: 16.4294

Surface and Volume Properties
Accessible surface: 467.508	Positive charged surface: 287.027	Negative charged surface: 169.073	Volume: 231.375
Hydrophobic surface: 359.425	Hydrophilic surface: 108.083

Pharmacophoric Properties
Hydrogen bond donors: 1	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.