MMsINC Database Search


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MMsINC code: MMs03263911

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1c2cc(N)ccc2cc2c1cccc2N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1791 kcal/mol

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

Topological Properties
Globularity: 8.02645e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09861	Sterimol/B3: 2.98194
Sterimol/B4: 5.83098	Sterimol/L: 13.1759

Surface and Volume Properties
Accessible surface: 410.977	Positive charged surface: 245.082	Negative charged surface: 154.824	Volume: 204.75
Hydrophobic surface: 271.675	Hydrophilic surface: 139.302

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.