MMsINC Database Search


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MMsINC code: MMs00109176

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

[nH]1c-2c(CCc3c-2n[nH]c3)c2c1cccc2

InChI:

InChI=1/C13H11N3/c1-2-4-11-9(3-1)10-6-5-8-7-14-16-12(8)13(10)15-11/h1-4,7,15H,5-6H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1117 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -2.6937	SlogP: 2.65654	Reactive groups: 0

Topological Properties
Globularity: 0.0193612	Sterimol/B1: 2.87481	Sterimol/B2: 2.91991	Sterimol/B3: 3.25688
Sterimol/B4: 4.8469	Sterimol/L: 12.9504

Surface and Volume Properties
Accessible surface: 407.454	Positive charged surface: 250.372	Negative charged surface: 151.238	Volume: 202.75
Hydrophobic surface: 290.001	Hydrophilic surface: 117.453

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.