MMsINC Database Search


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MMsINC code: MMs02310419

Type: Neutral
Formula: C₈H₉N₃

SMILES:

N(CC#N)c1ccccc1N

InChI:

InChI=1/C8H9N3/c9-5-6-11-8-4-2-1-3-7(8)10/h1-4,11H,6,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9642 kcal/mol

Physical Properties
Molecular Weight: 147.181 g/mol	logS: -1.27959	SlogP: 1.20428	Reactive groups: 0

Topological Properties
Globularity: 0.0153701	Sterimol/B1: 2.3738	Sterimol/B2: 2.37629	Sterimol/B3: 3.49437
Sterimol/B4: 5.06558	Sterimol/L: 11.8705

Surface and Volume Properties
Accessible surface: 346.313	Positive charged surface: 208.777	Negative charged surface: 137.536	Volume: 151.125
Hydrophobic surface: 191.023	Hydrophilic surface: 155.29

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.