MMsINC Database Search


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MMsINC code: MMs00752465

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C16H13NO2/c1-2-11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)16(17)19/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5109 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.74773	SlogP: 3.04957	Reactive groups: 0

Topological Properties
Globularity: 0.0192397	Sterimol/B1: 2.02178	Sterimol/B2: 3.42991	Sterimol/B3: 3.99622
Sterimol/B4: 3.99917	Sterimol/L: 15.8288

Surface and Volume Properties
Accessible surface: 474.436	Positive charged surface: 261.131	Negative charged surface: 213.305	Volume: 242.625
Hydrophobic surface: 381.958	Hydrophilic surface: 92.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.