MMsINC Database Search


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MMsINC code: MMs00006475

Type: Neutral
Formula: C₁₁H₈N₂O

SMILES:

O=C(c1ncccc1)c1ncccc1

InChI:

InChI=1/C11H8N2O/c14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2334 kcal/mol

Physical Properties
Molecular Weight: 184.198 g/mol	logS: -1.24725	SlogP: 1.7076	Reactive groups: 0

Topological Properties
Globularity: 2.10685e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09892	Sterimol/B3: 3.70482
Sterimol/B4: 4.58235	Sterimol/L: 12.2221

Surface and Volume Properties
Accessible surface: 385.591	Positive charged surface: 243.873	Negative charged surface: 141.718	Volume: 180.5
Hydrophobic surface: 329.586	Hydrophilic surface: 56.005

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.