MMsINC Database Search


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MMsINC code: MMs03217217

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1c2c(cc3cc(N)ccc13)c(N)ccc2

InChI:

InChI=1/C13H11N3/c14-9-4-5-12-8(6-9)7-10-11(15)2-1-3-13(10)16-12/h1-7H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5563 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.26186	SlogP: 2.5524	Reactive groups: 0

Topological Properties
Globularity: 8.88605e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09971	Sterimol/B3: 3.22333
Sterimol/B4: 5.49766	Sterimol/L: 13.0045

Surface and Volume Properties
Accessible surface: 411.051	Positive charged surface: 244.166	Negative charged surface: 155.814	Volume: 206.25
Hydrophobic surface: 272.446	Hydrophilic surface: 138.605

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.