MMsINC Database Search


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MMsINC code: MMs01689691

Type: Neutral
Formula: C₁₆H₁₆N₄S

SMILES:

s1c2c(nc1C1CCCN(C1)c1ncccn1)cccc2

InChI:

InChI=1/C16H16N4S/c1-2-7-14-13(6-1)19-15(21-14)12-5-3-10-20(11-12)16-17-8-4-9-18-16/h1-2,4,6-9,12H,3,5,10-11H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.555 kcal/mol

Physical Properties
Molecular Weight: 296.398 g/mol	logS: -3.59013	SlogP: 3.4703	Reactive groups: 0

Topological Properties
Globularity: 0.0647731	Sterimol/B1: 3.14325	Sterimol/B2: 4.30026	Sterimol/B3: 4.61586
Sterimol/B4: 5.95892	Sterimol/L: 16.2552

Surface and Volume Properties
Accessible surface: 530.128	Positive charged surface: 361.286	Negative charged surface: 168.842	Volume: 278.375
Hydrophobic surface: 480.648	Hydrophilic surface: 49.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.