NCID-ZINC05440214

MMsINC code: MMs02463193

• Type: Neutral
• Formula: C₁₂H₁₇N₇O₅
• SMILES: O1C(CNC(=O)NC)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)N
• InChI: InChI=1/C12H17N7O5/c1-14-12(23)15-2-4-6(20)7(21)10(24-4)19-3-16-5-8(19)17-11(13)18-9(5)22/h3-4,6-7,10,20-21H,2H2,1H3,(H2,14,15,23)(H3,13,17,18,22)/t4-,6+,7+,10-/m1/s1

Potential Energy
Epot(MMFF94)=33.6476 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.312 g/mol
• logS: -0.88199
• SlogP: -2.7836
• Reactive groups: 1

Topological Properties

• Globularity: 0.075824
• Sterimol/B1: 2.74568
• Sterimol/B2: 3.51103
• Sterimol/B3: 3.85731
• Sterimol/B4: 6.41818
• Sterimol/L: 17.1748

Surface and Volume Properties

• Accessible surface: 555.757
• Positive charged surface: 429.475
• Negative charged surface: 126.282
• Volume: 281.125
• Hydrophobic surface: 231.83
• Hydrophilic surface: 323.927

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0