MMsINC Database Search


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MMsINC code: MMs02443130

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O=C1c2c(CC1C(=O)c1cccnc1)cccc2

InChI:

InChI=1/C15H11NO2/c17-14(11-5-3-7-16-9-11)13-8-10-4-1-2-6-12(10)15(13)18/h1-7,9,13H,8H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0528 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -2.47125	SlogP: 2.31947	Reactive groups: 0

Topological Properties
Globularity: 0.0700112	Sterimol/B1: 3.14178	Sterimol/B2: 3.3454	Sterimol/B3: 3.47119
Sterimol/B4: 4.35277	Sterimol/L: 14.6919

Surface and Volume Properties
Accessible surface: 448.506	Positive charged surface: 261.051	Negative charged surface: 187.456	Volume: 226
Hydrophobic surface: 369.826	Hydrophilic surface: 78.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02443133
NCID-ZINC05120920