MMsINC Database Search


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MMsINC code: MMs03782944

Type: Neutral
Formula: C₉H₁₂N₆O₂S

SMILES:

S1C(N2C=CC(=NC2=O)N)C(N=[N+]=[N-])CC1CO

InChI:

InChI=1/C9H12N6O2S/c10-7-1-2-15(9(17)12-7)8-6(13-14-11)3-5(4-16)18-8/h1-2,5-6,8,16H,3-4H2,(H2,10,12,17)/t5-,6+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5999 kcal/mol

Physical Properties
Molecular Weight: 268.301 g/mol	logS: -1.69462	SlogP: 0.7957	Reactive groups: 1

Topological Properties
Globularity: 0.181916	Sterimol/B1: 2.76789	Sterimol/B2: 4.19269	Sterimol/B3: 4.77736
Sterimol/B4: 5.91318	Sterimol/L: 12.9735

Surface and Volume Properties
Accessible surface: 450.434	Positive charged surface: 251.448	Negative charged surface: 198.985	Volume: 221.875
Hydrophobic surface: 151.067	Hydrophilic surface: 299.367

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.