MMsINC Database Search


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MMsINC code: MMs00064316

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O(C)c1ccc(\N=C\2/c3c(NC/2=O)cccc3)cc1

InChI:

InChI=1/C15H12N2O2/c1-19-11-8-6-10(7-9-11)16-14-12-4-2-3-5-13(12)17-15(14)18/h2-9H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2575 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -4.00973	SlogP: 2.7681	Reactive groups: 0

Topological Properties
Globularity: 0.087037	Sterimol/B1: 2.81694	Sterimol/B2: 3.89144	Sterimol/B3: 4.07911
Sterimol/B4: 5.97091	Sterimol/L: 13.288

Surface and Volume Properties
Accessible surface: 461.856	Positive charged surface: 289.181	Negative charged surface: 172.674	Volume: 239.25
Hydrophobic surface: 351.373	Hydrophilic surface: 110.483

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.