MMsINC Database Search


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MMsINC code: MMs03809500

Type: Neutral
Formula: C₈H₉N₃O₂

SMILES:

O=C1N=C(N)C=CN1CC#CCO

InChI:

InChI=1/C8H9N3O2/c9-7-3-5-11(8(13)10-7)4-1-2-6-12/h3,5,12H,4,6H2,(H2,9,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.37339 kcal/mol

Physical Properties
Molecular Weight: 179.179 g/mol	logS: -1.23352	SlogP: -0.711392	Reactive groups: 0

Topological Properties
Globularity: 0.116255	Sterimol/B1: 2.56255	Sterimol/B2: 2.99246	Sterimol/B3: 4.05665
Sterimol/B4: 4.97487	Sterimol/L: 13.1957

Surface and Volume Properties
Accessible surface: 383.78	Positive charged surface: 245.541	Negative charged surface: 138.239	Volume: 167.25
Hydrophobic surface: 140.837	Hydrophilic surface: 242.943

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.