MMsINC Database Search


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MMsINC code: MMs00488217

Type: Neutral
Formula: C₉H₈N₂

SMILES:

n1c2c(n(c1)C=C)cccc2

InChI:

InChI=1/C9H8N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h2-7H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8718 kcal/mol

Physical Properties
Molecular Weight: 144.177 g/mol	logS: -1.96157	SlogP: 2.1368	Reactive groups: 0

Topological Properties
Globularity: 3.15186e-06	Sterimol/B1: 2.09999	Sterimol/B2: 2.10438	Sterimol/B3: 3.36665
Sterimol/B4: 4.25591	Sterimol/L: 11.2669

Surface and Volume Properties
Accessible surface: 327.453	Positive charged surface: 174.53	Negative charged surface: 152.923	Volume: 151.375
Hydrophobic surface: 261.325	Hydrophilic surface: 66.128

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.