MMsINC Database Search


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MMsINC code: MMs02404338

Type: Neutral
Formula: C₁₁H₁₃N₅O₂S

SMILES:

S(C)c1nc(N)c2ncn(c2n1)C1OCC(O)C=C1

InChI:

InChI=1/C11H13N5O2S/c1-19-11-14-9(12)8-10(15-11)16(5-13-8)7-3-2-6(17)4-18-7/h2-3,5-7,17H,4H2,1H3,(H2,12,14,15)/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2851 kcal/mol

Physical Properties
Molecular Weight: 279.324 g/mol	logS: -3.49672	SlogP: 0.6718	Reactive groups: 0

Topological Properties
Globularity: 0.0537925	Sterimol/B1: 2.6483	Sterimol/B2: 3.11337	Sterimol/B3: 3.66092
Sterimol/B4: 6.67269	Sterimol/L: 14.6993

Surface and Volume Properties
Accessible surface: 488.778	Positive charged surface: 334.721	Negative charged surface: 154.057	Volume: 243.875
Hydrophobic surface: 243.348	Hydrophilic surface: 245.43

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.