MMsINC Database Search


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MMsINC code: MMs00116683

Type: Neutral
Formula: C₁₄H₁₄N₄S

SMILES:

s1c2ncnc(NCc3cccnc3)c2c(C)c1C

InChI:

InChI=1/C14H14N4S/c1-9-10(2)19-14-12(9)13(17-8-18-14)16-7-11-4-3-5-15-6-11/h3-6,8H,7H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4607 kcal/mol

Physical Properties
Molecular Weight: 270.36 g/mol	logS: -3.64401	SlogP: 3.58164	Reactive groups: 0

Topological Properties
Globularity: 0.0716942	Sterimol/B1: 2.76843	Sterimol/B2: 3.45901	Sterimol/B3: 3.75998
Sterimol/B4: 7.74104	Sterimol/L: 13.8832

Surface and Volume Properties
Accessible surface: 492.903	Positive charged surface: 317.714	Negative charged surface: 169.809	Volume: 254.375
Hydrophobic surface: 394.288	Hydrophilic surface: 98.615

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.