MMsINC Database Search


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MMsINC code: MMs00368698

Type: Neutral
Formula: C₁₆H₁₅N₅S

SMILES:

s1c2CCCCc2c2c1ncnc2N\N=C\c1ncccc1

InChI:

InChI=1/C16H15N5S/c1-2-7-13-12(6-1)14-15(18-10-19-16(14)22-13)21-20-9-11-5-3-4-8-17-11/h3-5,8-10H,1-2,6-7H2,(H,18,19,21)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.179 kcal/mol

Physical Properties
Molecular Weight: 309.397 g/mol	logS: -4.46955	SlogP: 3.41104	Reactive groups: 0

Topological Properties
Globularity: 0.0141163	Sterimol/B1: 2.85065	Sterimol/B2: 3.00718	Sterimol/B3: 3.09016
Sterimol/B4: 7.82058	Sterimol/L: 16.6074

Surface and Volume Properties
Accessible surface: 547.828	Positive charged surface: 369.511	Negative charged surface: 173.298	Volume: 288.25
Hydrophobic surface: 420.543	Hydrophilic surface: 127.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.