MMsINC Database Search


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MMsINC code: MMs02992259

Type: Neutral
Formula: C₁₀H₉N₃O

SMILES:

O=CNNc1cc2c(nc1)cccc2

InChI:

InChI=1/C10H9N3O/c14-7-12-13-9-5-8-3-1-2-4-10(8)11-6-9/h1-7,13H,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1257 kcal/mol

Physical Properties
Molecular Weight: 187.202 g/mol	logS: -1.76908	SlogP: 1.3077	Reactive groups: 0

Topological Properties
Globularity: 6.78381e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09816	Sterimol/B3: 3.0924
Sterimol/B4: 4.78605	Sterimol/L: 13.7229

Surface and Volume Properties
Accessible surface: 383.087	Positive charged surface: 226.22	Negative charged surface: 151.331	Volume: 177.75
Hydrophobic surface: 253.609	Hydrophilic surface: 129.478

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.