MMsINC Database Search


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MMsINC code: MMs02190832

Type: Neutral
Formula: C₁₀H₉N₃O

SMILES:

[O-][n+]1ccc(nc1N)-c1ccccc1

InChI:

InChI=1/C10H9N3O/c11-10-12-9(6-7-13(10)14)8-4-2-1-3-5-8/h1-7H,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0714 kcal/mol

Physical Properties
Molecular Weight: 187.202 g/mol	logS: -3.33883	SlogP: 0.9642	Reactive groups: 0

Topological Properties
Globularity: 2.47528e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09934	Sterimol/B3: 3.57664
Sterimol/B4: 4.49501	Sterimol/L: 12.6582

Surface and Volume Properties
Accessible surface: 380.841	Positive charged surface: 191.163	Negative charged surface: 184.142	Volume: 178.25
Hydrophobic surface: 255.134	Hydrophilic surface: 125.707

Pharmacophoric Properties
Hydrogen bond donors: 1	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.