MMsINC Database Search


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MMsINC code: MMs01744038

Type: Neutral
Formula: C₈H₁₁N₅O₂S

SMILES:

Sc1nc2-c(n1)n(cnc2N)CC(O)CO

InChI:

InChI=1/C8H11N5O2S/c9-6-5-7(12-8(16)11-5)13(3-10-6)1-4(15)2-14/h3-4,14-15H,1-2,9H2,(H,11,16)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.565 kcal/mol

Physical Properties
Molecular Weight: 241.275 g/mol	logS: -2.61273	SlogP: -0.7316	Reactive groups: 0

Topological Properties
Globularity: 0.0600253	Sterimol/B1: 2.26562	Sterimol/B2: 2.57459	Sterimol/B3: 3.40648
Sterimol/B4: 7.87067	Sterimol/L: 12.3777

Surface and Volume Properties
Accessible surface: 433.875	Positive charged surface: 281.362	Negative charged surface: 152.512	Volume: 203
Hydrophobic surface: 171.657	Hydrophilic surface: 262.218

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.