MMsINC Database Search


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MMsINC code: MMs02175675

Type: Neutral
Formula: C₁₀H₈N₂O

SMILES:

O=C1NC=NC=C1c1ccccc1

InChI:

InChI=1/C10H8N2O/c13-10-9(6-11-7-12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3882 kcal/mol

Physical Properties
Molecular Weight: 172.187 g/mol	logS: -2.34037	SlogP: 1.1856	Reactive groups: 0

Topological Properties
Globularity: 0.0842226	Sterimol/B1: 3.02841	Sterimol/B2: 3.06773	Sterimol/B3: 3.40947
Sterimol/B4: 3.54508	Sterimol/L: 12.0667

Surface and Volume Properties
Accessible surface: 360.77	Positive charged surface: 227.5	Negative charged surface: 133.27	Volume: 166.5
Hydrophobic surface: 243.48	Hydrophilic surface: 117.29

Pharmacophoric Properties
Hydrogen bond donors: 1	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.