MMsINC Database Search


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MMsINC code: MMs02110400

Type: Neutral
Formula: C₈H₉N₃

SMILES:

n1n(c2c(cc(N)cc2)c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1312 kcal/mol

Physical Properties
Molecular Weight: 147.181 g/mol	logS: -1.28249	SlogP: 1.5147	Reactive groups: 0

Topological Properties
Globularity: 0.0136738	Sterimol/B1: 2.09794	Sterimol/B2: 2.51307	Sterimol/B3: 3.12476
Sterimol/B4: 5.39727	Sterimol/L: 10.9069

Surface and Volume Properties
Accessible surface: 333.891	Positive charged surface: 240.377	Negative charged surface: 87.6748	Volume: 147.5
Hydrophobic surface: 251.703	Hydrophilic surface: 82.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.