MMsINC Database Search


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MMsINC code: MMs01978200

Type: Neutral
Formula: C₁₃H₈N₂O

SMILES:

O=Cc1nc2c(c3ncccc13)cccc2

InChI:

InChI=1/C13H8N2O/c16-8-12-10-5-3-7-14-13(10)9-4-1-2-6-11(9)15-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9328 kcal/mol

Physical Properties
Molecular Weight: 208.22 g/mol	logS: -2.72099	SlogP: 2.5955	Reactive groups: 1

Topological Properties
Globularity: 1.14971e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09841	Sterimol/B3: 3.68812
Sterimol/B4: 6.80831	Sterimol/L: 11.8738

Surface and Volume Properties
Accessible surface: 394.853	Positive charged surface: 223.034	Negative charged surface: 160.748	Volume: 196.875
Hydrophobic surface: 291.478	Hydrophilic surface: 103.375

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.