MMsINC Database Search


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MMsINC code: MMs03189024

Type: Neutral
Formula: C₁₈H₁₃NO

SMILES:

O=C(\C=C\c1ccncc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H13NO/c20-18(9-8-14-10-12-19-13-11-14)17-7-3-5-15-4-1-2-6-16(15)17/h1-13H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7453 kcal/mol

Physical Properties
Molecular Weight: 259.308 g/mol	logS: -4.58325	SlogP: 4.1309	Reactive groups: 1

Topological Properties
Globularity: 0.000587931	Sterimol/B1: 2.13126	Sterimol/B2: 2.31104	Sterimol/B3: 3.44966
Sterimol/B4: 6.20681	Sterimol/L: 16.1395

Surface and Volume Properties
Accessible surface: 495.674	Positive charged surface: 273.171	Negative charged surface: 211.432	Volume: 262.75
Hydrophobic surface: 452.88	Hydrophilic surface: 42.794

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.