MMsINC Database Search


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MMsINC code: MMs03305057

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

OC1=C2C(N(c3c1cccc3)C)=CC(=O)C=C2C

InChI:

InChI=1/C15H13NO2/c1-9-7-10(17)8-13-14(9)15(18)11-5-3-4-6-12(11)16(13)2/h3-8,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1383 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.51196	SlogP: 2.8184	Reactive groups: 1

Topological Properties
Globularity: 0.0146956	Sterimol/B1: 2.37479	Sterimol/B2: 2.49754	Sterimol/B3: 2.51144
Sterimol/B4: 6.95199	Sterimol/L: 12.3868

Surface and Volume Properties
Accessible surface: 424.796	Positive charged surface: 254.311	Negative charged surface: 164.949	Volume: 228
Hydrophobic surface: 355.39	Hydrophilic surface: 69.406

Pharmacophoric Properties
Hydrogen bond donors: 2	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.