MMsINC Database Search


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MMsINC code: MMs03752736

Type: Neutral
Formula: C₈H₈N₆

SMILES:

[N+](=NCc1ccc(cc1)CN=[N+]=[N-])=[N-]

InChI:

InChI=1/C8H8N6/c9-13-11-5-7-1-2-8(4-3-7)6-12-14-10/h1-4H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0989 kcal/mol

Physical Properties
Molecular Weight: 188.194 g/mol	logS: -1.66424	SlogP: 3.84	Reactive groups: 1

Topological Properties
Globularity: 0.0647511	Sterimol/B1: 2.41998	Sterimol/B2: 2.80314	Sterimol/B3: 3.11129
Sterimol/B4: 4.82865	Sterimol/L: 13.9433

Surface and Volume Properties
Accessible surface: 394.934	Positive charged surface: 170.517	Negative charged surface: 224.417	Volume: 170.125
Hydrophobic surface: 193.391	Hydrophilic surface: 201.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.