MMsINC Database Search


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MMsINC code: MMs02820261

Type: Neutral
Formula: C₈H₇N₃

SMILES:

[nH]1ccnc1-c1ccncc1

InChI:

InChI=1/C8H7N3/c1-3-9-4-2-7(1)8-10-5-6-11-8/h1-6H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0189 kcal/mol

Physical Properties
Molecular Weight: 145.165 g/mol	logS: -1.41662	SlogP: 1.4717	Reactive groups: 0

Topological Properties
Globularity: 3.01053e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09943	Sterimol/B3: 2.45198
Sterimol/B4: 4.83488	Sterimol/L: 10.5945

Surface and Volume Properties
Accessible surface: 324.933	Positive charged surface: 235.632	Negative charged surface: 89.3007	Volume: 145.875
Hydrophobic surface: 250.781	Hydrophilic surface: 74.152

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.