MMsINC Database Search


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MMsINC code: MMs00127721

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O(C(=O)c1cccnc1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C14H12N2O3/c17-13(16-12-6-2-1-3-7-12)10-19-14(18)11-5-4-8-15-9-11/h1-9H,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.544 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.5049	SlogP: 1.8771	Reactive groups: 0

Topological Properties
Globularity: 0.0132089	Sterimol/B1: 2.58048	Sterimol/B2: 2.76343	Sterimol/B3: 3.05495
Sterimol/B4: 4.9917	Sterimol/L: 16.8099

Surface and Volume Properties
Accessible surface: 492.549	Positive charged surface: 312.453	Negative charged surface: 180.096	Volume: 242.625
Hydrophobic surface: 390.697	Hydrophilic surface: 101.852

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.