MMsINC Database Search


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MMsINC code: MMs00499744

Type: Neutral
Formula: C₇H₇N₃

SMILES:

[nH]1ncc2c1c(N)ccc2

InChI:

InChI=1/C7H7N3/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,8H2,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3098 kcal/mol

Physical Properties
Molecular Weight: 133.154 g/mol	logS: -1.38848	SlogP: 1.1451	Reactive groups: 0

Topological Properties
Globularity: 3.01292e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09835	Sterimol/B3: 2.54805
Sterimol/B4: 6.13964	Sterimol/L: 9.35918

Surface and Volume Properties
Accessible surface: 302.332	Positive charged surface: 192.149	Negative charged surface: 103.799	Volume: 126.75
Hydrophobic surface: 190.273	Hydrophilic surface: 112.059

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.