MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00043512

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O=C1N(NC)C=Nc2c1cccc2

InChI:

InChI=1/C9H9N3O/c1-10-12-6-11-8-5-3-2-4-7(8)9(12)13/h2-6,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1739 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -1.67903	SlogP: 0.9366	Reactive groups: 0

Topological Properties
Globularity: 0.0425266	Sterimol/B1: 2.25412	Sterimol/B2: 3.29939	Sterimol/B3: 3.67751
Sterimol/B4: 4.16774	Sterimol/L: 11.9938

Surface and Volume Properties
Accessible surface: 363.803	Positive charged surface: 243.899	Negative charged surface: 119.904	Volume: 165.75
Hydrophobic surface: 263.524	Hydrophilic surface: 100.279

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.