MMsINC Database Search


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MMsINC code: MMs03458762

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3458 kcal/mol

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

Topological Properties
Globularity: 0.0714261	Sterimol/B1: 3.0755	Sterimol/B2: 3.70159	Sterimol/B3: 4.98985
Sterimol/B4: 5.10609	Sterimol/L: 13.5777

Surface and Volume Properties
Accessible surface: 470.99	Positive charged surface: 277.196	Negative charged surface: 193.794	Volume: 238.625
Hydrophobic surface: 179.624	Hydrophilic surface: 291.366

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.