MMsINC Database Search


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MMsINC code: MMs00070118

Type: Neutral
Formula: C₁₅H₉NO₂

SMILES:

O=C1c2c(cccc2)C(=O)C1=Cc1cccnc1

InChI:

InChI=1/C15H9NO2/c17-14-11-5-1-2-6-12(11)15(18)13(14)8-10-4-3-7-16-9-10/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3289 kcal/mol

Physical Properties
Molecular Weight: 235.242 g/mol	logS: -3.16871	SlogP: 2.5442	Reactive groups: 1

Topological Properties
Globularity: 0.0280113	Sterimol/B1: 2.80163	Sterimol/B2: 2.80671	Sterimol/B3: 3.85615
Sterimol/B4: 4.86142	Sterimol/L: 14.1516

Surface and Volume Properties
Accessible surface: 435.763	Positive charged surface: 262.578	Negative charged surface: 173.186	Volume: 219.875
Hydrophobic surface: 350.785	Hydrophilic surface: 84.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.