MMsINC Database Search


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MMsINC code: MMs03897815

Type: Neutral
Formula: C₁₂H₁₇N₅OS

SMILES:

S(\C(=N/C)\Nc1ncn2c1C(=O)NC(=C2)C)CCC

InChI:

InChI=1/C12H17N5OS/c1-4-5-19-12(13-3)16-10-9-11(18)15-8(2)6-17(9)7-14-10/h6-7H,4-5H2,1-3H3,(H,13,16)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4509 kcal/mol

Physical Properties
Molecular Weight: 279.368 g/mol	logS: -2.86142	SlogP: 1.9857	Reactive groups: 0

Topological Properties
Globularity: 0.0132862	Sterimol/B1: 2.41709	Sterimol/B2: 2.51093	Sterimol/B3: 3.24286
Sterimol/B4: 6.84808	Sterimol/L: 16.5777

Surface and Volume Properties
Accessible surface: 528.681	Positive charged surface: 385.909	Negative charged surface: 142.773	Volume: 262
Hydrophobic surface: 381.968	Hydrophilic surface: 146.713

Pharmacophoric Properties
Hydrogen bond donors: 2	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.