MMsINC Database Search


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MMsINC code: MMs02337851

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O=C(C)c1cc2n(c3c(c2cc1)cccc3)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3004 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.12241	SlogP: 3.6572	Reactive groups: 0

Topological Properties
Globularity: 0.0304115	Sterimol/B1: 3.06398	Sterimol/B2: 3.39237	Sterimol/B3: 4.35322
Sterimol/B4: 5.853	Sterimol/L: 14.3191

Surface and Volume Properties
Accessible surface: 467.637	Positive charged surface: 228.913	Negative charged surface: 226.45	Volume: 244.75
Hydrophobic surface: 393.608	Hydrophilic surface: 74.029

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.