MMsINC Database Search


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MMsINC code: MMs00889493

Type: Neutral
Formula: C₁₃H₁₃N₅S

SMILES:

S(CCC#N)c1nnc(n1CC=C)-c1cccnc1

InChI:

InChI=1/C13H13N5S/c1-2-8-18-12(11-5-3-7-15-10-11)16-17-13(18)19-9-4-6-14/h2-3,5,7,10H,1,4,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5094 kcal/mol

Physical Properties
Molecular Weight: 271.348 g/mol	logS: -3.68357	SlogP: 2.79828	Reactive groups: 0

Topological Properties
Globularity: 0.0298904	Sterimol/B1: 2.15704	Sterimol/B2: 2.32397	Sterimol/B3: 3.36201
Sterimol/B4: 8.10698	Sterimol/L: 16.702

Surface and Volume Properties
Accessible surface: 505.804	Positive charged surface: 317.553	Negative charged surface: 188.251	Volume: 258.625
Hydrophobic surface: 293.09	Hydrophilic surface: 212.714

Pharmacophoric Properties
Hydrogen bond donors: 0	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.