MMsINC Database Search


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MMsINC code: MMs01391727

Type: Neutral
Formula: C₁₁H₉N₃

SMILES:

n1c2c(cc3c1n(nc3)C)cccc2

InChI:

InChI=1/C11H9N3/c1-14-11-9(7-12-14)6-8-4-2-3-5-10(8)13-11/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3177 kcal/mol

Physical Properties
Molecular Weight: 183.214 g/mol	logS: -3.38721	SlogP: 2.4807	Reactive groups: 0

Topological Properties
Globularity: 0.00923228	Sterimol/B1: 2.09727	Sterimol/B2: 2.51295	Sterimol/B3: 2.77589
Sterimol/B4: 5.97697	Sterimol/L: 12.0469

Surface and Volume Properties
Accessible surface: 380.567	Positive charged surface: 255.838	Negative charged surface: 113.88	Volume: 181.375
Hydrophobic surface: 345.359	Hydrophilic surface: 35.208

Pharmacophoric Properties
Hydrogen bond donors: 0	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.