MMsINC Database Search


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MMsINC code: MMs02426099

Type: Neutral
Formula: C₈H₈N₃+

SMILES:

[NH2+]=C(NC#N)c1ccccc1

InChI:

InChI=1/C8H7N3/c9-6-11-8(10)7-4-2-1-3-5-7/h1-5H,(H2,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.36075 kcal/mol

Physical Properties
Molecular Weight: 146.173 g/mol	logS: -2.14071	SlogP: -0.737016	Reactive groups: 0

Topological Properties
Globularity: 0.0810331	Sterimol/B1: 2.58376	Sterimol/B2: 2.79846	Sterimol/B3: 3.4108
Sterimol/B4: 3.79656	Sterimol/L: 11.9863

Surface and Volume Properties
Accessible surface: 347.65	Positive charged surface: 204.719	Negative charged surface: 142.931	Volume: 151.125
Hydrophobic surface: 189.191	Hydrophilic surface: 158.459

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: no related molecules available.