MMsINC Database Search


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MMsINC code: MMs00048332

Type: Neutral
Formula: C₁₁H₈N₂O₂

SMILES:

O(c1ccc(cc1)C=O)c1ncccn1

InChI:

InChI=1/C11H8N2O2/c14-8-9-2-4-10(5-3-9)15-11-12-6-1-7-13-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2425 kcal/mol

Physical Properties
Molecular Weight: 200.197 g/mol	logS: -2.6783	SlogP: 2.0814	Reactive groups: 1

Topological Properties
Globularity: 0.0860297	Sterimol/B1: 2.47015	Sterimol/B2: 2.76564	Sterimol/B3: 3.9766
Sterimol/B4: 4.53505	Sterimol/L: 13.3335

Surface and Volume Properties
Accessible surface: 403.051	Positive charged surface: 261.198	Negative charged surface: 141.854	Volume: 185.25
Hydrophobic surface: 310.351	Hydrophilic surface: 92.7

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.