MMsINC Database Search


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MMsINC code: MMs01676667

Type: Neutral
Formula: C₁₈H₁₇N₅OS

SMILES:

s1c2c(nc1\C=C\C(=O)N1CCN(CC1)c1ncccn1)cccc2

InChI:

InChI=1/C18H17N5OS/c24-17(7-6-16-21-14-4-1-2-5-15(14)25-16)22-10-12-23(13-11-22)18-19-8-3-9-20-18/h1-9H,10-13H2/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.53 kcal/mol

Physical Properties
Molecular Weight: 351.434 g/mol	logS: -3.82296	SlogP: 2.4483	Reactive groups: 0

Topological Properties
Globularity: 0.0262159	Sterimol/B1: 2.39214	Sterimol/B2: 4.38045	Sterimol/B3: 4.43415
Sterimol/B4: 5.56382	Sterimol/L: 19.8533

Surface and Volume Properties
Accessible surface: 607.124	Positive charged surface: 401.577	Negative charged surface: 205.547	Volume: 324.875
Hydrophobic surface: 510.318	Hydrophilic surface: 96.806

Pharmacophoric Properties
Hydrogen bond donors: 0	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.