MMsINC Database Search


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MMsINC code: MMs00018687

Type: Neutral
Formula: C₉H₉N₃

SMILES:

n1cc(NN)cc2c1cccc2

InChI:

InChI=1/C9H9N3/c10-12-8-5-7-3-1-2-4-9(7)11-6-8/h1-6,12H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5916 kcal/mol

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -1.67423	SlogP: 1.5204	Reactive groups: 0

Topological Properties
Globularity: 0.00325422	Sterimol/B1: 2.097	Sterimol/B2: 2.22232	Sterimol/B3: 3.10316
Sterimol/B4: 4.77967	Sterimol/L: 11.9433

Surface and Volume Properties
Accessible surface: 347.445	Positive charged surface: 216.979	Negative charged surface: 124.93	Volume: 157.875
Hydrophobic surface: 236.165	Hydrophilic surface: 111.28

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.