MMsINC Database Search


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MMsINC code: MMs01741389

Type: Neutral
Formula: C₁₄H₁₄N₄S

SMILES:

S1CCN(CC1)c1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C14H14N4S/c1-2-4-11-10(3-1)12-13(17-11)14(16-9-15-12)18-5-7-19-8-6-18/h1-4,9,17H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1606 kcal/mol

Physical Properties
Molecular Weight: 270.36 g/mol	logS: -3.77251	SlogP: 2.6643	Reactive groups: 0

Topological Properties
Globularity: 0.0366903	Sterimol/B1: 3.19832	Sterimol/B2: 3.27635	Sterimol/B3: 4.41894
Sterimol/B4: 5.65415	Sterimol/L: 14.3422

Surface and Volume Properties
Accessible surface: 476.075	Positive charged surface: 314.437	Negative charged surface: 155.795	Volume: 251
Hydrophobic surface: 345.137	Hydrophilic surface: 130.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.