MMsINC Database Search


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MMsINC code: MMs00588614

Type: Neutral
Formula: C₉H₉N₃

SMILES:

n1c2c(ccc1)c(N)c(N)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8101 kcal/mol

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -1.41518	SlogP: 1.3992	Reactive groups: 0

Topological Properties
Globularity: 2.65845e-07	Sterimol/B1: 2.09732	Sterimol/B2: 2.09768	Sterimol/B3: 3.29781
Sterimol/B4: 5.31196	Sterimol/L: 10.7749

Surface and Volume Properties
Accessible surface: 334.469	Positive charged surface: 221.037	Negative charged surface: 107.897	Volume: 155.75
Hydrophobic surface: 213.981	Hydrophilic surface: 120.488

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.