MMsINC Database Search


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MMsINC code: MMs03718640

Type: Neutral
Formula: C₉H₁₃N₄O₂S+

SMILES:

[SH+]=C(N\N=C\c1c(O)c(ncc1CO)C)N

InChI:

InChI=1/C9H12N4O2S/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,14-15H,4H2,1H3,(H3,10,13,16)/p+1/b12-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5908 kcal/mol

Physical Properties
Molecular Weight: 241.295 g/mol	logS: -0.90148	SlogP: -0.89688	Reactive groups: 0

Topological Properties
Globularity: 0.0144674	Sterimol/B1: 1.969	Sterimol/B2: 2.46571	Sterimol/B3: 2.51733
Sterimol/B4: 8.54291	Sterimol/L: 12.8821

Surface and Volume Properties
Accessible surface: 448.707	Positive charged surface: 327.693	Negative charged surface: 121.014	Volume: 216.125
Hydrophobic surface: 205.377	Hydrophilic surface: 243.33

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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.