MMsINC Database Search


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MMsINC code: MMs02814960

Type: Neutral
Formula: C₁₂H₈N₂O

SMILES:

[O-][n+]1c2c(c3c(nc2)cccc3)ccc1

InChI:

InChI=1/C12H8N2O/c15-14-7-3-5-10-9-4-1-2-6-11(9)13-8-12(10)14/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1677 kcal/mol

Physical Properties
Molecular Weight: 196.209 g/mol	logS: -2.89525	SlogP: 2.0214	Reactive groups: 0

Topological Properties
Globularity: 1.2792e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09814	Sterimol/B3: 2.73411
Sterimol/B4: 5.75206	Sterimol/L: 12.0564

Surface and Volume Properties
Accessible surface: 373.991	Positive charged surface: 182.972	Negative charged surface: 179.948	Volume: 185.25
Hydrophobic surface: 316.48	Hydrophilic surface: 57.511

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.