MMsINC Database Search


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MMsINC code: MMs01739130

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C1N(Cc2c1cccc2)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H13NO2/c1-11(18)12-6-8-14(9-7-12)17-10-13-4-2-3-5-15(13)16(17)19/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9076 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -3.68355	SlogP: 3.316	Reactive groups: 0

Topological Properties
Globularity: 0.00663675	Sterimol/B1: 2.37814	Sterimol/B2: 2.37896	Sterimol/B3: 3.29961
Sterimol/B4: 4.7908	Sterimol/L: 16.0821

Surface and Volume Properties
Accessible surface: 468.821	Positive charged surface: 257.391	Negative charged surface: 211.43	Volume: 245.625
Hydrophobic surface: 390.036	Hydrophilic surface: 78.785

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.