MMsINC Database Search


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MMsINC code: MMs03280895

Type: Neutral
Formula: C₉H₇N₅

SMILES:

[nH]1ncc2c1cc1c(ncnc1N)c2

InChI:

InChI=1/C9H7N5/c10-9-6-2-7-5(3-13-14-7)1-8(6)11-4-12-9/h1-4H,(H,13,14)(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1791 kcal/mol

Physical Properties
Molecular Weight: 185.19 g/mol	logS: -2.44928	SlogP: 1.0883	Reactive groups: 0

Topological Properties
Globularity: 1.63886e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09896	Sterimol/B3: 2.53338
Sterimol/B4: 5.45948	Sterimol/L: 10.7004

Surface and Volume Properties
Accessible surface: 352.168	Positive charged surface: 234.747	Negative charged surface: 105.798	Volume: 165.375
Hydrophobic surface: 153.307	Hydrophilic surface: 198.861

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.