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ACROSORGANICS-ZINC00331902

MMsINC code: MMs00006723

Type: Tautomer
Formula: C₇H₇N₂+

SMILES:

[nH+]1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8644 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 119.147 g/mol	logS: -1.78019	SlogP: 0.982	Reactive groups: 0

Topological Properties
Globularity: 1.79159e-08	Sterimol/B1: 2.09702	Sterimol/B2: 2.09769	Sterimol/B3: 3.30812
Sterimol/B4: 4.72023	Sterimol/L: 9.48478

Surface and Volume Properties
Accessible surface: 294.158	Positive charged surface: 211.571	Negative charged surface: 82.5869	Volume: 123.25
Hydrophobic surface: 183.488	Hydrophilic surface: 110.67

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

search links for this molecule:

Parent related molecule:

MMs00006722
ACROSORGANICS-ZINC00331902