MMsINC Database Search


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MMsINC code: MMs00059563

Type: Neutral
Formula: C₈H₈N₄O

SMILES:

o1c2c(nc1NC(N)=N)cccc2

InChI:

InChI=1/C8H8N4O/c9-7(10)12-8-11-5-3-1-2-4-6(5)13-8/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)=-13.3259 kcal/mol

Physical Properties
Molecular Weight: 176.179 g/mol	logS: -2.96669	SlogP: 1.13317	Reactive groups: 0

Topological Properties
Globularity: 0.00388596	Sterimol/B1: 2.14346	Sterimol/B2: 2.24855	Sterimol/B3: 3.45793
Sterimol/B4: 4.34301	Sterimol/L: 12.4482

Surface and Volume Properties
Accessible surface: 360.548	Positive charged surface: 228.15	Negative charged surface: 132.398	Volume: 158.75
Hydrophobic surface: 170.652	Hydrophilic surface: 189.896

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00059564
ASINEX-ZINC00028529