MMsINC Database Search


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MMsINC code: MMs03741450

Type: Neutral
Formula: C₆H₆N₆

SMILES:

[nH]1cnc-2ncnc-2c1\C=N\N

InChI:

InChI=1/C6H6N6/c7-12-1-4-5-6(10-2-8-4)11-3-9-5/h1-3H,7H2,(H,8,9,10,11)/b12-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5033 kcal/mol

Physical Properties
Molecular Weight: 162.156 g/mol	logS: -1.81166	SlogP: -0.4029	Reactive groups: 0

Topological Properties
Globularity: 1.2864e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09883	Sterimol/B3: 2.56497
Sterimol/B4: 6.42337	Sterimol/L: 11.093

Surface and Volume Properties
Accessible surface: 332.569	Positive charged surface: 240.47	Negative charged surface: 92.0986	Volume: 142.75
Hydrophobic surface: 120.162	Hydrophilic surface: 212.407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.