MMsINC Database Search


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MMsINC code: MMs00078642

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O1c2c(C=C(c3cc(N)ccc3)C1=O)cccc2

InChI:

InChI=1/C15H11NO2/c16-12-6-3-5-10(8-12)13-9-11-4-1-2-7-14(11)18-15(13)17/h1-9H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8607 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -4.26937	SlogP: 2.7284	Reactive groups: 0

Topological Properties
Globularity: 0.077862	Sterimol/B1: 2.23977	Sterimol/B2: 3.15303	Sterimol/B3: 4.1214
Sterimol/B4: 4.77973	Sterimol/L: 14.3123

Surface and Volume Properties
Accessible surface: 451.559	Positive charged surface: 253.174	Negative charged surface: 198.385	Volume: 229
Hydrophobic surface: 336.553	Hydrophilic surface: 115.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.