MMsINC Database Search


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MMsINC code: MMs02251457

Type: Neutral
Formula: C₉H₉N₃

SMILES:

n1c2c(ccc1N)cccc2N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8144 kcal/mol

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -1.72644	SlogP: 1.3992	Reactive groups: 0

Topological Properties
Globularity: 1.31677e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09928	Sterimol/B3: 3.31439
Sterimol/B4: 5.42695	Sterimol/L: 10.5105

Surface and Volume Properties
Accessible surface: 344.167	Positive charged surface: 220.922	Negative charged surface: 117.709	Volume: 155.875
Hydrophobic surface: 198.185	Hydrophilic surface: 145.982

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.