MMsINC Database Search


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MMsINC code: MMs00000359

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(c1ccc(NC(=O)C)cc1)c1ccc(N)cc1

InChI:

InChI=1/C14H14N2O2/c1-10(17)16-12-4-8-14(9-5-12)18-13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7662 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.09792	SlogP: 3.0195	Reactive groups: 0

Topological Properties
Globularity: 0.0657075	Sterimol/B1: 2.94362	Sterimol/B2: 2.96349	Sterimol/B3: 4.31296
Sterimol/B4: 5.07366	Sterimol/L: 15.4905

Surface and Volume Properties
Accessible surface: 474.201	Positive charged surface: 293.228	Negative charged surface: 180.973	Volume: 234.625
Hydrophobic surface: 359.563	Hydrophilic surface: 114.638

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.