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ACROSORGANICS-ZINC00331902

MMsINC code: MMs00006722

Type: Neutral
Formula: C₇H₆N₂

SMILES:

[nH]1c2c(nc1)cccc2

InChI:

InChI=1/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6472 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 118.139 g/mol	logS: -1.80458	SlogP: 1.5629	Reactive groups: 0

Topological Properties
Globularity: 2.31393e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09911	Sterimol/B3: 3.10056
Sterimol/B4: 4.77125	Sterimol/L: 9.54639

Surface and Volume Properties
Accessible surface: 290.411	Positive charged surface: 181.697	Negative charged surface: 108.714	Volume: 119.375
Hydrophobic surface: 234.17	Hydrophilic surface: 56.241

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

MMs00006723
ACROSORGANICS-ZINC00331902