MMsINC Database Search


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MMsINC code: MMs03175440

Type: Neutral
Formula: C₁₂H₁₇N₅O₂S

SMILES:

S(CC1OC(n2c3ncnc(N)c3nc2)CC1O)CC

InChI:

InChI=1/C12H17N5O2S/c1-2-20-4-8-7(18)3-9(19-8)17-6-16-10-11(13)14-5-15-12(10)17/h5-9,18H,2-4H2,1H3,(H2,13,14,15)/t7-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8482 kcal/mol

Physical Properties
Molecular Weight: 295.367 g/mol	logS: -2.88862	SlogP: 0.9055	Reactive groups: 0

Topological Properties
Globularity: 0.0643339	Sterimol/B1: 2.37909	Sterimol/B2: 2.82467	Sterimol/B3: 4.27236
Sterimol/B4: 6.78427	Sterimol/L: 16.4335

Surface and Volume Properties
Accessible surface: 536.032	Positive charged surface: 416.133	Negative charged surface: 119.899	Volume: 266.25
Hydrophobic surface: 277.633	Hydrophilic surface: 258.399

Pharmacophoric Properties
Hydrogen bond donors: 2	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.