MMsINC Database Search


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MMsINC code: MMs02293032

Type: Neutral
Formula: C₆H₆N₄

SMILES:

n1c2ncncc2n(c1)C

InChI:

InChI=1/C6H6N4/c1-10-4-9-6-5(10)2-7-3-8-6/h2-4H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8853 kcal/mol

Physical Properties
Molecular Weight: 134.142 g/mol	logS: -1.36595	SlogP: 0.7225	Reactive groups: 0

Topological Properties
Globularity: 0.0231855	Sterimol/B1: 2.10111	Sterimol/B2: 2.51304	Sterimol/B3: 2.97605
Sterimol/B4: 4.65074	Sterimol/L: 10.0328

Surface and Volume Properties
Accessible surface: 295.959	Positive charged surface: 236.741	Negative charged surface: 59.2179	Volume: 124.625
Hydrophobic surface: 194.007	Hydrophilic surface: 101.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.