MMsINC Database Search


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MMsINC code: MMs00254006

Type: Neutral
Formula: C₁₄H₁₆N₄S

SMILES:

S=C(N1CCCC1)c1nnn(c1)Cc1ccccc1

InChI:

InChI=1/C14H16N4S/c19-14(17-8-4-5-9-17)13-11-18(16-15-13)10-12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2499 kcal/mol

Physical Properties
Molecular Weight: 272.376 g/mol	logS: -3.22043	SlogP: 2.3641	Reactive groups: 0

Topological Properties
Globularity: 0.0756506	Sterimol/B1: 2.6941	Sterimol/B2: 3.20269	Sterimol/B3: 4.5069
Sterimol/B4: 6.55393	Sterimol/L: 15.0008

Surface and Volume Properties
Accessible surface: 517.723	Positive charged surface: 311.344	Negative charged surface: 206.379	Volume: 263
Hydrophobic surface: 404.74	Hydrophilic surface: 112.983

Pharmacophoric Properties
Hydrogen bond donors: 0	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.