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MMsINC code: MMs02041983

Type: Neutral
Formula: C₁₂H₈N₆S

SMILES:

S(CC#N)C1=Nn2c(nnc2-c2ccncc2)C=C1

InChI:

InChI=1/C12H8N6S/c13-5-8-19-11-2-1-10-15-16-12(18(10)17-11)9-3-6-14-7-4-9/h1-4,6-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6502 kcal/mol

Physical Properties
Molecular Weight: 268.304 g/mol	logS: -3.7282	SlogP: 1.78528	Reactive groups: 0

Topological Properties
Globularity: 0.0145366	Sterimol/B1: 2.38258	Sterimol/B2: 2.50372	Sterimol/B3: 2.51864
Sterimol/B4: 9.25725	Sterimol/L: 12.7149

Surface and Volume Properties
Accessible surface: 464.062	Positive charged surface: 251.252	Negative charged surface: 212.811	Volume: 238.125
Hydrophobic surface: 270.144	Hydrophilic surface: 193.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.