MMsINC Database Search


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MMsINC code: MMs00537782

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O=C1NC(Nc2c1cccc2)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H14N2O3/c1-21-16(20)11-8-6-10(7-9-11)14-17-13-5-3-2-4-12(13)15(19)18-14/h2-9,14,17H,1H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9828 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.50667	SlogP: 2.4228	Reactive groups: 0

Topological Properties
Globularity: 0.147593	Sterimol/B1: 3.72901	Sterimol/B2: 3.85316	Sterimol/B3: 4.18346
Sterimol/B4: 5.83305	Sterimol/L: 13.6724

Surface and Volume Properties
Accessible surface: 504.08	Positive charged surface: 319.272	Negative charged surface: 184.809	Volume: 263.5
Hydrophobic surface: 377.77	Hydrophilic surface: 126.31

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.