MMsINC Database Search


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MMsINC code: MMs00799344

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O(C(=O)C)c1cc(ccc1)C(=O)Nc1ccncc1

InChI:

InChI=1/C14H12N2O3/c1-10(17)19-13-4-2-3-11(9-13)14(18)16-12-5-7-15-8-6-12/h2-9H,1H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2885 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.45025	SlogP: 2.2592	Reactive groups: 0

Topological Properties
Globularity: 0.0330347	Sterimol/B1: 2.65592	Sterimol/B2: 2.72013	Sterimol/B3: 3.22457
Sterimol/B4: 6.54012	Sterimol/L: 15.7924

Surface and Volume Properties
Accessible surface: 486.632	Positive charged surface: 303.744	Negative charged surface: 182.888	Volume: 238.375
Hydrophobic surface: 390.575	Hydrophilic surface: 96.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.