MMsINC Database Search


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MMsINC code: MMs02614062

Type: Tautomer
Formula: C₁₈H₁₇N₅S

SMILES:

s1c2c(cc1-c1cnc(nc1)NCCCn1ccnc1)cccc2

InChI:

InChI=1/C18H17N5S/c1-2-5-16-14(4-1)10-17(24-16)15-11-21-18(22-12-15)20-6-3-8-23-9-7-19-13-23/h1-2,4-5,7,9-13H,3,6,8H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3929 kcal/mol

Physical Properties
Molecular Weight: 335.435 g/mol	logS: -5.07589	SlogP: 4.3234	Reactive groups: 0

Topological Properties
Globularity: 0.0142561	Sterimol/B1: 2.81795	Sterimol/B2: 3.47471	Sterimol/B3: 3.74346
Sterimol/B4: 5.58859	Sterimol/L: 21.8373

Surface and Volume Properties
Accessible surface: 616.315	Positive charged surface: 414.756	Negative charged surface: 196.023	Volume: 320.875
Hydrophobic surface: 522.404	Hydrophilic surface: 93.911

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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Parent related molecule:

MMs02614061
PEAKDALE-ZINC01736378