MMsINC Database Search


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MMsINC code: MMs01330323

Type: Neutral
Formula: C₈H₉N₃O

SMILES:

O=CNNC(=C)c1ncccc1

InChI:

InChI=1/C8H9N3O/c1-7(11-10-6-12)8-4-2-3-5-9-8/h2-6,11H,1H2,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3935 kcal/mol

Physical Properties
Molecular Weight: 163.18 g/mol	logS: -0.58114	SlogP: 0.3029	Reactive groups: 1

Topological Properties
Globularity: 3.02648e-07	Sterimol/B1: 2.09704	Sterimol/B2: 2.09776	Sterimol/B3: 2.21706
Sterimol/B4: 6.01696	Sterimol/L: 12.7632

Surface and Volume Properties
Accessible surface: 358.159	Positive charged surface: 218.483	Negative charged surface: 139.677	Volume: 158.25
Hydrophobic surface: 204.78	Hydrophilic surface: 153.379

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.