MMsINC Database Search


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MMsINC code: MMs00079774

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

O(C(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0029 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -3.11136	SlogP: 2.81112	Reactive groups: 0

Topological Properties
Globularity: 0.00917944	Sterimol/B1: 1.969	Sterimol/B2: 2.37608	Sterimol/B3: 2.51192
Sterimol/B4: 7.72043	Sterimol/L: 15.1535

Surface and Volume Properties
Accessible surface: 467.383	Positive charged surface: 286.04	Negative charged surface: 169.375	Volume: 228.875
Hydrophobic surface: 391.578	Hydrophilic surface: 75.805

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.