MMsINC Database Search


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MMsINC code: MMs03912440

Type: Neutral
Formula: C₁₀H₈N₂

SMILES:

[nH]1nc2-c3c(Cc2c1)cccc3

InChI:

InChI=1/C10H8N2/c1-2-4-9-7(3-1)5-8-6-11-12-10(8)9/h1-4,6H,5H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4241 kcal/mol

Physical Properties
Molecular Weight: 156.188 g/mol	logS: -2.37353	SlogP: 1.98087	Reactive groups: 0

Topological Properties
Globularity: 0.0133222	Sterimol/B1: 2.37768	Sterimol/B2: 2.37943	Sterimol/B3: 3.47098
Sterimol/B4: 4.32087	Sterimol/L: 10.9948

Surface and Volume Properties
Accessible surface: 344.938	Positive charged surface: 203.906	Negative charged surface: 141.032	Volume: 153.5
Hydrophobic surface: 243.559	Hydrophilic surface: 101.379

Pharmacophoric Properties
Hydrogen bond donors: 2	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.