MMsINC Database Search


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MMsINC code: MMs02103095

Type: Neutral
Formula: C₈H₉N₃

SMILES:

[nH]1ncc2cc(N)c(cc12)C

InChI:

InChI=1/C8H9N3/c1-5-2-8-6(3-7(5)9)4-10-11-8/h2-4H,9H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9078 kcal/mol

Physical Properties
Molecular Weight: 147.181 g/mol	logS: -1.54895	SlogP: 1.45352	Reactive groups: 0

Topological Properties
Globularity: 0.0160496	Sterimol/B1: 2.10096	Sterimol/B2: 2.51211	Sterimol/B3: 2.75409
Sterimol/B4: 5.13895	Sterimol/L: 10.0762

Surface and Volume Properties
Accessible surface: 330.691	Positive charged surface: 217.423	Negative charged surface: 108.255	Volume: 145.125
Hydrophobic surface: 217.608	Hydrophilic surface: 113.083

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: no related molecules available.