MMsINC Database Search


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MMsINC code: MMs00021590

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O=C1N(CCc2ncccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C15H12N2O2/c18-14-12-6-1-2-7-13(12)15(19)17(14)10-8-11-5-3-4-9-16-11/h1-7,9H,8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.029 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -2.65888	SlogP: 1.92027	Reactive groups: 0

Topological Properties
Globularity: 0.0291002	Sterimol/B1: 2.77938	Sterimol/B2: 3.03131	Sterimol/B3: 3.14227
Sterimol/B4: 4.83552	Sterimol/L: 15.8396

Surface and Volume Properties
Accessible surface: 483.98	Positive charged surface: 280.532	Negative charged surface: 203.447	Volume: 241
Hydrophobic surface: 399.989	Hydrophilic surface: 83.991

Pharmacophoric Properties
Hydrogen bond donors: 0	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.