MMsINC Database Search


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MMsINC code: MMs02996342

Type: Neutral
Formula: C₉H₉N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N\N

InChI:

InChI=1/C9H9N3/c10-12-6-7-5-11-9-4-2-1-3-8(7)9/h1-6,11H,10H2/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2279 kcal/mol

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -1.86158	SlogP: 1.4605	Reactive groups: 0

Topological Properties
Globularity: 1.34955e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0982	Sterimol/B3: 2.56021
Sterimol/B4: 6.54214	Sterimol/L: 11.2568

Surface and Volume Properties
Accessible surface: 357.385	Positive charged surface: 214.57	Negative charged surface: 136.971	Volume: 160.375
Hydrophobic surface: 207.09	Hydrophilic surface: 150.295

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.