MMsINC Database Search


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MMsINC code: MMs03805834

Type: Neutral
Formula: C₁₀H₉N₃

SMILES:

n1cc2c(cc1\C=N\N)cccc2

InChI:

InChI=1/C10H9N3/c11-13-7-10-5-8-3-1-2-4-9(8)6-12-10/h1-7H,11H2/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9162 kcal/mol

Physical Properties
Molecular Weight: 171.203 g/mol	logS: -2.34434	SlogP: 1.5274	Reactive groups: 0

Topological Properties
Globularity: 8.06907e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09876	Sterimol/B3: 2.9907
Sterimol/B4: 5.33354	Sterimol/L: 13.1781

Surface and Volume Properties
Accessible surface: 376.459	Positive charged surface: 234.853	Negative charged surface: 130.534	Volume: 172.375
Hydrophobic surface: 251.987	Hydrophilic surface: 124.472

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.