MMsINC Database Search


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MMsINC code: MMs00004573

Type: Neutral
Formula: C₉H₈N₂

SMILES:

[nH]1nc(cc1)-c1ccccc1

InChI:

InChI=1/C9H8N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2054 kcal/mol

Physical Properties
Molecular Weight: 144.177 g/mol	logS: -2.2161	SlogP: 2.0767	Reactive groups: 0

Topological Properties
Globularity: 3.26102e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09896	Sterimol/B3: 3.60765
Sterimol/B4: 3.76055	Sterimol/L: 11.3501

Surface and Volume Properties
Accessible surface: 333.965	Positive charged surface: 178.481	Negative charged surface: 155.484	Volume: 151.125
Hydrophobic surface: 243.299	Hydrophilic surface: 90.666

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.