MMsINC Database Search


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MMsINC code: MMs00478014

Type: Neutral
Formula: C₁₂H₉N₃

SMILES:

n1cnc(C)c(C#N)c1-c1ccccc1

InChI:

InChI=1/C12H9N3/c1-9-11(7-13)12(15-8-14-9)10-5-3-2-4-6-10/h2-6,8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8435 kcal/mol

Physical Properties
Molecular Weight: 195.225 g/mol	logS: -3.34724	SlogP: 2.3237	Reactive groups: 0

Topological Properties
Globularity: 0.0372966	Sterimol/B1: 2.31575	Sterimol/B2: 2.87802	Sterimol/B3: 3.80233
Sterimol/B4: 5.63008	Sterimol/L: 12.4402

Surface and Volume Properties
Accessible surface: 398.17	Positive charged surface: 228.341	Negative charged surface: 165.487	Volume: 194.5
Hydrophobic surface: 287.124	Hydrophilic surface: 111.046

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.