MMsINC Database Search


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MMsINC code: MMs02116357

Type: Neutral
Formula: C₈H₇N₃

SMILES:

[nH]1nc(cc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7536 kcal/mol

Physical Properties
Molecular Weight: 145.165 g/mol	logS: -0.95796	SlogP: 1.4717	Reactive groups: 0

Topological Properties
Globularity: 4.49733e-07	Sterimol/B1: 2.09704	Sterimol/B2: 2.09859	Sterimol/B3: 2.70043
Sterimol/B4: 4.52723	Sterimol/L: 11.3293

Surface and Volume Properties
Accessible surface: 324.873	Positive charged surface: 207.75	Negative charged surface: 117.122	Volume: 142.75
Hydrophobic surface: 218.202	Hydrophilic surface: 106.671

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.