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ACROSORGANICS-ZINC00164607

MMsINC code: MMs00006219

Type: Neutral
Formula: C₈H₉N₂+

SMILES:

[nH+]1c2c([nH]c1C)cccc2

InChI:

InChI=1/C8H8N2/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3,(H,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.103 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.174 g/mol	logS: -1.77248	SlogP: 1.29042	Reactive groups: 0

Topological Properties
Globularity: 0.0149853	Sterimol/B1: 2.09815	Sterimol/B2: 2.5275	Sterimol/B3: 4.01315
Sterimol/B4: 4.01358	Sterimol/L: 10.3768

Surface and Volume Properties
Accessible surface: 325.437	Positive charged surface: 213.872	Negative charged surface: 111.564	Volume: 139.875
Hydrophobic surface: 246.252	Hydrophilic surface: 79.185

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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Ions/Tautomers related molecules

MMs00006220
ACROSORGANICS-ZINC00164607