MMsINC Database Search


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MMsINC code: MMs00010802

Type: Neutral
Formula: C₅H₇N₂+

SMILES:

[n+]1(N)ccccc1

InChI:

InChI=1/C5H7N2/c6-7-4-2-1-3-5-7/h1-5H,6H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1872 kcal/mol

Physical Properties
Molecular Weight: 95.125 g/mol	logS: -0.08228	SlogP: -0.3121	Reactive groups: 0

Topological Properties
Globularity: 2.90134e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09858	Sterimol/B3: 3.62285
Sterimol/B4: 3.62291	Sterimol/L: 8.71445

Surface and Volume Properties
Accessible surface: 262.146	Positive charged surface: 188.552	Negative charged surface: 73.594	Volume: 99.5
Hydrophobic surface: 159.328	Hydrophilic surface: 102.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.