MMsINC Database Search


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MMsINC code: MMs01996118

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O(C)c1ccc(cc1)CN1c2c(cccc2)\C(=N/O)\C1=O

InChI:

InChI=1/C16H14N2O3/c1-21-12-8-6-11(7-9-12)10-18-14-5-3-2-4-13(14)15(17-20)16(18)19/h2-9,20H,10H2,1H3/b17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7512 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.56823	SlogP: 2.6867	Reactive groups: 0

Topological Properties
Globularity: 0.132923	Sterimol/B1: 2.06489	Sterimol/B2: 4.63618	Sterimol/B3: 5.26972
Sterimol/B4: 5.89614	Sterimol/L: 13.6228

Surface and Volume Properties
Accessible surface: 505.89	Positive charged surface: 315.186	Negative charged surface: 190.704	Volume: 266.5
Hydrophobic surface: 372.707	Hydrophilic surface: 133.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.