MMsINC Database Search


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MMsINC code: MMs02517395

Type: Neutral
Formula: C₁₉H₁₉N₅S

SMILES:

s1c2c(nc1N1N=C(NC13CCCCC3)c1ncccc1)cccc2

InChI:

InChI=1/C19H19N5S/c1-5-11-19(12-6-1)22-17(15-9-4-7-13-20-15)23-24(19)18-21-14-8-2-3-10-16(14)25-18/h2-4,7-10,13H,1,5-6,11-12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5801 kcal/mol

Physical Properties
Molecular Weight: 349.462 g/mol	logS: -5.08008	SlogP: 4.1231	Reactive groups: 0

Topological Properties
Globularity: 0.0545666	Sterimol/B1: 3.57578	Sterimol/B2: 3.62243	Sterimol/B3: 3.62582
Sterimol/B4: 8.98987	Sterimol/L: 16.8063

Surface and Volume Properties
Accessible surface: 595.99	Positive charged surface: 374.949	Negative charged surface: 221.041	Volume: 331
Hydrophobic surface: 529.903	Hydrophilic surface: 66.087

Pharmacophoric Properties
Hydrogen bond donors: 1	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.