MMsINC Database Search


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MMsINC code: MMs02162687

Type: Neutral
Formula: C₁₁H₈N₂O

SMILES:

O=C=Nc1ccc(-n2cccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3357 kcal/mol

Physical Properties
Molecular Weight: 184.198 g/mol	logS: -1.47628	SlogP: 2.4446	Reactive groups: 1

Topological Properties
Globularity: 6.06014e-07	Sterimol/B1: 2.0997	Sterimol/B2: 2.10046	Sterimol/B3: 3.65508
Sterimol/B4: 4.11256	Sterimol/L: 13.2439

Surface and Volume Properties
Accessible surface: 380.473	Positive charged surface: 172.686	Negative charged surface: 207.788	Volume: 180.375
Hydrophobic surface: 250.734	Hydrophilic surface: 129.739

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.