MMsINC Database Search


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MMsINC code: MMs01941741

Type: Neutral
Formula: C₁₈H₁₇N₅S

SMILES:

s1ccnc1Nc1ncnc2n(c(C)c(c12)C)-c1ccc(cc1)C

InChI:

InChI=1/C18H17N5S/c1-11-4-6-14(7-5-11)23-13(3)12(2)15-16(20-10-21-17(15)23)22-18-19-8-9-24-18/h4-10H,1-3H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1663 kcal/mol

Physical Properties
Molecular Weight: 335.435 g/mol	logS: -5.8833	SlogP: 4.54586	Reactive groups: 0

Topological Properties
Globularity: 0.0337303	Sterimol/B1: 3.31318	Sterimol/B2: 3.42258	Sterimol/B3: 3.75046
Sterimol/B4: 6.34205	Sterimol/L: 18.1176

Surface and Volume Properties
Accessible surface: 576.776	Positive charged surface: 360.514	Negative charged surface: 210.603	Volume: 318.25
Hydrophobic surface: 487.68	Hydrophilic surface: 89.096

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.