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NCID-ZINC05385766

MMsINC code: MMs02457470

Type: Neutral
Formula: C₆H₆N₄

SMILES:

[nH]1c2ccc(nc2nc1)N

InChI:

InChI=1/C6H6N4/c7-5-2-1-4-6(10-5)9-3-8-4/h1-3H,(H3,7,8,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4693 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 134.142 g/mol	logS: -1.81564	SlogP: 0.5401	Reactive groups: 0

Topological Properties
Globularity: 2.30189e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09838	Sterimol/B3: 2.53267
Sterimol/B4: 4.86251	Sterimol/L: 10.2818

Surface and Volume Properties
Accessible surface: 296.652	Positive charged surface: 206.522	Negative charged surface: 90.1298	Volume: 122.625
Hydrophobic surface: 145.745	Hydrophilic surface: 150.907

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02457471
NCID-ZINC05385766