MMsINC Database Search


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MMsINC code: MMs02138519

Type: Neutral
Formula: C₁₉H₁₃NO

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H13NO/c21-19-17(16-10-3-4-11-18(16)20-19)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-12H,(H,20,21)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.624 kcal/mol

Physical Properties
Molecular Weight: 271.319 g/mol	logS: -5.87056	SlogP: 4.3325	Reactive groups: 0

Topological Properties
Globularity: 0.0989371	Sterimol/B1: 2.16578	Sterimol/B2: 4.56317	Sterimol/B3: 4.8082
Sterimol/B4: 4.93575	Sterimol/L: 13.8933

Surface and Volume Properties
Accessible surface: 483.694	Positive charged surface: 259.071	Negative charged surface: 216.093	Volume: 267.875
Hydrophobic surface: 402.873	Hydrophilic surface: 80.821

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.