MMsINC Database Search


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MMsINC code: MMs02143873

Type: Neutral
Formula: C₁₅H₁₆N₆

SMILES:

n1c(N)c(cnc1N1CCN(CC1)c1ccccc1)C#N

InChI:

InChI=1/C15H16N6/c16-10-12-11-18-15(19-14(12)17)21-8-6-20(7-9-21)13-4-2-1-3-5-13/h1-5,11H,6-9H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.41 kcal/mol

Physical Properties
Molecular Weight: 280.335 g/mol	logS: -3.07055	SlogP: 1.25708	Reactive groups: 0

Topological Properties
Globularity: 0.0332913	Sterimol/B1: 2.65752	Sterimol/B2: 2.99513	Sterimol/B3: 3.64278
Sterimol/B4: 4.01517	Sterimol/L: 17.8917

Surface and Volume Properties
Accessible surface: 518.996	Positive charged surface: 362.185	Negative charged surface: 156.811	Volume: 270.25
Hydrophobic surface: 331.476	Hydrophilic surface: 187.52

Pharmacophoric Properties
Hydrogen bond donors: 1	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.