MMsINC Database Search


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MMsINC code: MMs00020133

Type: Neutral
Formula: C₈H₈N₄

SMILES:

n1c(N)c2c(nc1N)cccc2

InChI:

InChI=1/C8H8N4/c9-7-5-3-1-2-4-6(5)11-8(10)12-7/h1-4H,(H4,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.41841 kcal/mol

Physical Properties
Molecular Weight: 160.18 g/mol	logS: -2.48918	SlogP: 0.7942	Reactive groups: 0

Topological Properties
Globularity: 1.245e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09858	Sterimol/B3: 4.45393
Sterimol/B4: 4.52881	Sterimol/L: 10.6955

Surface and Volume Properties
Accessible surface: 334.509	Positive charged surface: 211.675	Negative charged surface: 117.299	Volume: 150.625
Hydrophobic surface: 154.382	Hydrophilic surface: 180.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.