MMsINC Database Search


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MMsINC code: MMs02366901

Type: Neutral
Formula: C₉H₉N₃

SMILES:

[nH]1nccc1-c1ccccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9252 kcal/mol

Physical Properties
Molecular Weight: 159.192 g/mol	logS: -1.93698	SlogP: 1.6589	Reactive groups: 0

Topological Properties
Globularity: 0.0391469	Sterimol/B1: 2.4506	Sterimol/B2: 2.50054	Sterimol/B3: 2.73604
Sterimol/B4: 5.82985	Sterimol/L: 11.3886

Surface and Volume Properties
Accessible surface: 345.027	Positive charged surface: 214.323	Negative charged surface: 130.705	Volume: 157.5
Hydrophobic surface: 245.692	Hydrophilic surface: 99.335

Pharmacophoric Properties
Hydrogen bond donors: 3	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.