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NCID-ZINC01621846

MMsINC code: MMs02269691

Type: Tautomer
Formula: C₆H₆N₄

SMILES:

[nH]1c2nc(ncc2nc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2659 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 134.142 g/mol	logS: -1.46423	SlogP: 0.66132	Reactive groups: 0

Topological Properties
Globularity: 0.0186708	Sterimol/B1: 2.09667	Sterimol/B2: 2.51271	Sterimol/B3: 2.94454
Sterimol/B4: 4.80111	Sterimol/L: 10.5074

Surface and Volume Properties
Accessible surface: 303.044	Positive charged surface: 233.078	Negative charged surface: 69.9654	Volume: 123.625
Hydrophobic surface: 211.722	Hydrophilic surface: 91.322

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs02269690
NCID-ZINC01621846