PUBCHEM-ZINC06521410

MMsINC code: MMs03779798

• Type: Neutral
• Formula: C₁₀H₁₃N₅O₃S
• SMILES: S1C(N2C=C(C)C(=O)NC2=O)C(N=[N+]=[N-])CC1CO
• InChI: InChI=1/C10H13N5O3S/c1-5-3-15(10(18)12-8(5)17)9-7(13-14-11)2-6(4-16)19-9/h3,6-7,9,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,9-/m1/s1

Potential Energy
Epot(MMFF94)=45.6717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.312 g/mol
• logS: -1.51081
• SlogP: 0.9448
• Reactive groups: 1

Topological Properties

• Globularity: 0.235888
• Sterimol/B1: 2.03307
• Sterimol/B2: 4.82853
• Sterimol/B3: 4.98211
• Sterimol/B4: 6.7705
• Sterimol/L: 12.4254

Surface and Volume Properties

• Accessible surface: 464.152
• Positive charged surface: 252.884
• Negative charged surface: 211.269
• Volume: 235.375
• Hydrophobic surface: 186.259
• Hydrophilic surface: 277.893

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