MMsINC Database Search


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MMsINC code: MMs02327956

Type: Neutral
Formula: C₈H₉N₃O

SMILES:

O(CC)c1[nH]c2c(ncnc2)c1

InChI:

InChI=1/C8H9N3O/c1-2-12-8-3-6-7(11-8)4-9-5-10-6/h3-5,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9814 kcal/mol

Physical Properties
Molecular Weight: 163.18 g/mol	logS: -1.23529	SlogP: 1.3566	Reactive groups: 0

Topological Properties
Globularity: 0.0173966	Sterimol/B1: 2.3754	Sterimol/B2: 2.37636	Sterimol/B3: 3.94647
Sterimol/B4: 4.06969	Sterimol/L: 12.7669

Surface and Volume Properties
Accessible surface: 356.518	Positive charged surface: 251.24	Negative charged surface: 105.279	Volume: 157.875
Hydrophobic surface: 235.708	Hydrophilic surface: 120.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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.