MMsINC Database Search


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MMsINC code: MMs01719874

Type: Neutral
Formula: C₁₄H₁₁N₅

SMILES:

n1ccccc1\C=N\Nc1nncc2c1cccc2

InChI:

InChI=1/C14H11N5/c1-2-7-13-11(5-1)9-16-18-14(13)19-17-10-12-6-3-4-8-15-12/h1-10H,(H,18,19)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.089 kcal/mol

Physical Properties
Molecular Weight: 249.277 g/mol	logS: -2.82551	SlogP: 2.4708	Reactive groups: 0

Topological Properties
Globularity: 7.62124e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09801	Sterimol/B3: 3.48563
Sterimol/B4: 5.36866	Sterimol/L: 16.2963

Surface and Volume Properties
Accessible surface: 487.93	Positive charged surface: 289.851	Negative charged surface: 187.007	Volume: 239.875
Hydrophobic surface: 381.538	Hydrophilic surface: 106.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.