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APOLLO-ZINC00157801

MMsINC code: MMs00044613

Type: Tautomer
Formula: C₉H₉N₂+

SMILES:

[nH+]1cc2c(cc1N)cccc2

InChI:

InChI=1/C9H8N2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H2,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8544 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 145.185 g/mol	logS: -2.01237	SlogP: 1.2361	Reactive groups: 0

Topological Properties
Globularity: 1.22789e-08	Sterimol/B1: 2.09715	Sterimol/B2: 2.09771	Sterimol/B3: 3.05111
Sterimol/B4: 5.2045	Sterimol/L: 10.9301

Surface and Volume Properties
Accessible surface: 335.184	Positive charged surface: 221.313	Negative charged surface: 102.8	Volume: 151.875
Hydrophobic surface: 217.092	Hydrophilic surface: 118.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00044612
APOLLO-ZINC00157801