MMsINC Database Search


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MMsINC code: MMs00024731

Type: Neutral
Formula: C₇H₇N₃

SMILES:

[N+](=NCc1ccccc1)=[N-]

InChI:

InChI=1/C7H7N3/c8-10-9-6-7-4-2-1-3-5-7/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3448 kcal/mol

Physical Properties
Molecular Weight: 133.154 g/mol	logS: -1.52456	SlogP: 2.7633	Reactive groups: 1

Topological Properties
Globularity: 0.0745077	Sterimol/B1: 2.74605	Sterimol/B2: 2.90677	Sterimol/B3: 3.5374
Sterimol/B4: 4.07982	Sterimol/L: 11.0207

Surface and Volume Properties
Accessible surface: 320.079	Positive charged surface: 148.535	Negative charged surface: 171.544	Volume: 130.625
Hydrophobic surface: 221.567	Hydrophilic surface: 98.512

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.