MMsINC Database Search


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MMsINC code: MMs02469171

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O(C)c1ccc(cc1)C=1Nc2ncccc2C(=O)C=1

InChI:

InChI=1/C15H12N2O2/c1-19-11-6-4-10(5-7-11)13-9-14(18)12-3-2-8-16-15(12)17-13/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)=70.9406 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.07786	SlogP: 2.7395	Reactive groups: 1

Topological Properties
Globularity: 0.00357609	Sterimol/B1: 2.37473	Sterimol/B2: 2.37537	Sterimol/B3: 3.45331
Sterimol/B4: 5.50229	Sterimol/L: 16.1551

Surface and Volume Properties
Accessible surface: 466.345	Positive charged surface: 293.894	Negative charged surface: 172.451	Volume: 239.625
Hydrophobic surface: 376.35	Hydrophilic surface: 89.995

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.