MMsINC Database Search


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MMsINC code: MMs03432788

Type: Neutral
Formula: C₁₀H₁₁N₇O₂S

SMILES:

S1C(n2c3NC=NC(=O)c3nc2)C(N=[N+]=[N-])CC1CO

InChI:

InChI=1/C10H11N7O2S/c11-16-15-6-1-5(2-18)20-10(6)17-4-14-7-8(17)12-3-13-9(7)19/h3-6,10,18H,1-2H2,(H,12,13,19)/t5-,6+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1322 kcal/mol

Physical Properties
Molecular Weight: 293.311 g/mol	logS: -2.23694	SlogP: 1.2479	Reactive groups: 1

Topological Properties
Globularity: 0.108327	Sterimol/B1: 3.54934	Sterimol/B2: 4.42943	Sterimol/B3: 4.51677
Sterimol/B4: 4.75558	Sterimol/L: 13.6044

Surface and Volume Properties
Accessible surface: 469.399	Positive charged surface: 274.654	Negative charged surface: 194.745	Volume: 237.25
Hydrophobic surface: 175.194	Hydrophilic surface: 294.205

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.