MMsINC Database Search


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MMsINC code: MMs02132938

Type: Neutral
Formula: C₁₈H₁₄N₆S

SMILES:

s1nc(nc1Nc1ccccc1)-c1cnc(nc1C)-c1ccncc1

InChI:

InChI=1/C18H14N6S/c1-12-15(11-20-16(21-12)13-7-9-19-10-8-13)17-23-18(25-24-17)22-14-5-3-2-4-6-14/h2-11H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7899 kcal/mol

Physical Properties
Molecular Weight: 346.418 g/mol	logS: -6.27284	SlogP: 4.10912	Reactive groups: 0

Topological Properties
Globularity: 0.00812972	Sterimol/B1: 2.11125	Sterimol/B2: 2.42523	Sterimol/B3: 3.31468
Sterimol/B4: 6.69886	Sterimol/L: 19.7596

Surface and Volume Properties
Accessible surface: 597.083	Positive charged surface: 407.445	Negative charged surface: 183.924	Volume: 318.125
Hydrophobic surface: 502.745	Hydrophilic surface: 94.338

Pharmacophoric Properties
Hydrogen bond donors: 1	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.