MMsINC Database Search


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MMsINC code: MMs02099202

Type: Neutral
Formula: C₁₁H₉N₅

SMILES:

[nH]1nccc1-c1ccc(-n2ncnc2)cc1

InChI:

InChI=1/C11H9N5/c1-3-10(16-8-12-7-14-16)4-2-9(1)11-5-6-13-15-11/h1-8H,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1169 kcal/mol

Physical Properties
Molecular Weight: 211.228 g/mol	logS: -2.53247	SlogP: 1.6574	Reactive groups: 0

Topological Properties
Globularity: 5.39111e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10063	Sterimol/B3: 2.43999
Sterimol/B4: 4.94482	Sterimol/L: 14.677

Surface and Volume Properties
Accessible surface: 403.965	Positive charged surface: 247.163	Negative charged surface: 156.802	Volume: 198.5
Hydrophobic surface: 272.123	Hydrophilic surface: 131.842

Pharmacophoric Properties
Hydrogen bond donors: 2	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.