MMsINC Database Search


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MMsINC code: MMs01712111

Type: Neutral
Formula: C₁₄H₁₇N₅O₂S

SMILES:

s1nc2c(n1)cccc2NC(=O)CN1CCN(CC1)C(=O)C

InChI:

InChI=1/C14H17N5O2S/c1-10(20)19-7-5-18(6-8-19)9-13(21)15-11-3-2-4-12-14(11)17-22-16-12/h2-4H,5-9H2,1H3,(H,15,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.795 kcal/mol

Physical Properties
Molecular Weight: 319.389 g/mol	logS: -2.21739	SlogP: 0.6372	Reactive groups: 0

Topological Properties
Globularity: 0.0687657	Sterimol/B1: 2.38685	Sterimol/B2: 3.32	Sterimol/B3: 4.69673
Sterimol/B4: 5.68416	Sterimol/L: 16.7234

Surface and Volume Properties
Accessible surface: 536.556	Positive charged surface: 388.324	Negative charged surface: 148.231	Volume: 283.625
Hydrophobic surface: 348.948	Hydrophilic surface: 187.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01712112
ENAMINE-ZINC06905264