MMsINC Database Search


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MMsINC code: MMs02259278

Type: Neutral
Formula: C₁₁H₉N₃O

SMILES:

O=C1NN=C(c2c1[nH]c1c2cccc1)C

InChI:

InChI=1/C11H9N3O/c1-6-9-7-4-2-3-5-8(7)12-10(9)11(15)14-13-6/h2-5,12H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.83 kcal/mol

Physical Properties
Molecular Weight: 199.213 g/mol	logS: -2.64163	SlogP: 1.6353	Reactive groups: 0

Topological Properties
Globularity: 0.011114	Sterimol/B1: 2.01801	Sterimol/B2: 2.09846	Sterimol/B3: 2.51206
Sterimol/B4: 7.1171	Sterimol/L: 11.598

Surface and Volume Properties
Accessible surface: 377.7	Positive charged surface: 196.765	Negative charged surface: 174.277	Volume: 184
Hydrophobic surface: 235.535	Hydrophilic surface: 142.165

Pharmacophoric Properties
Hydrogen bond donors: 2	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.