MMsINC Database Search


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MMsINC code: MMs00219414

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0373 kcal/mol

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

Topological Properties
Globularity: 0.0185137	Sterimol/B1: 2.62045	Sterimol/B2: 3.25495	Sterimol/B3: 3.70783
Sterimol/B4: 3.93012	Sterimol/L: 17.207

Surface and Volume Properties
Accessible surface: 485.884	Positive charged surface: 299.928	Negative charged surface: 185.956	Volume: 237.875
Hydrophobic surface: 390.152	Hydrophilic surface: 95.732

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.