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ACROSORGANICS-ZINC00163731

MMsINC code: MMs00006092

Type: Neutral
Formula: C₆H₆N₃+

SMILES:

[nH+]1c2ncccc2[nH]c1

InChI:

InChI=1/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0745 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 120.135 g/mol	logS: -1.75911	SlogP: 0.377	Reactive groups: 0

Topological Properties
Globularity: 1.66386e-08	Sterimol/B1: 2.09713	Sterimol/B2: 2.09753	Sterimol/B3: 3.41054
Sterimol/B4: 3.92667	Sterimol/L: 9.53959

Surface and Volume Properties
Accessible surface: 287.698	Positive charged surface: 222.634	Negative charged surface: 65.0641	Volume: 114.5
Hydrophobic surface: 153.279	Hydrophilic surface: 134.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00006093
ACROSORGANICS-ZINC00163731