MMsINC Database Search


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MMsINC code: MMs02460022

Type: Neutral
Formula: C₁₁H₁₅N₅O₂S

SMILES:

S=C1NC(=Nc2n(cnc12)C1CC(CO)C(O)C1)N

InChI:

InChI=1/C11H15N5O2S/c12-11-14-9-8(10(19)15-11)13-4-16(9)6-1-5(3-17)7(18)2-6/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.405 kcal/mol

Physical Properties
Molecular Weight: 281.34 g/mol	logS: -2.57798	SlogP: -0.4922	Reactive groups: 0

Topological Properties
Globularity: 0.093436	Sterimol/B1: 3.17496	Sterimol/B2: 3.38704	Sterimol/B3: 3.93755
Sterimol/B4: 6.25417	Sterimol/L: 14.6893

Surface and Volume Properties
Accessible surface: 485.156	Positive charged surface: 329.183	Negative charged surface: 155.973	Volume: 241.75
Hydrophobic surface: 193.819	Hydrophilic surface: 291.337

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.