PUBCHEM-ZINC05322988

MMsINC code: MMs03239814

• Type: Neutral
• Formula: C₉H₉N₅O₅
• SMILES: O=C1NC(=Nc2[nH]cnc12)NC(CC(O)=O)C(O)=O
• InChI: InChI=1/C9H9N5O5/c15-4(16)1-3(8(18)19)12-9-13-6-5(7(17)14-9)10-2-11-6/h2-3H,1H2,(H,15,16)(H,18,19)(H3,10,11,12,13,14,17)/t3-/m1/s1

Potential Energy
Epot(MMFF94)=9.38533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 267.201 g/mol
• logS: -0.97467
• SlogP: -1.3419
• Reactive groups: 0

Topological Properties

• Globularity: 0.150246
• Sterimol/B1: 2.3251
• Sterimol/B2: 4.40022
• Sterimol/B3: 4.67004
• Sterimol/B4: 4.83595
• Sterimol/L: 12.977

Surface and Volume Properties

• Accessible surface: 452.011
• Positive charged surface: 284.064
• Negative charged surface: 167.947
• Volume: 208.125
• Hydrophobic surface: 131.54
• Hydrophilic surface: 320.471

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1