APOLLO-ZINC01483569

MMsINC code: MMs00049262

• Type: Ionized
• Formula: C₅H₈N₃O₂-
• SMILES: O=C([O-])CN1CCNC1=N
• InChI: InChI=1/C5H9N3O2/c6-5-7-1-2-8(5)3-4(9)10/h1-3H2,(H2,6,7)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=-1.39032 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.138 g/mol
• logS: -0.10423
• SlogP: -2.42373
• Reactive groups: 0

Topological Properties

• Globularity: 0.0992286
• Sterimol/B1: 2.72941
• Sterimol/B2: 3.00654
• Sterimol/B3: 3.15012
• Sterimol/B4: 4.26462
• Sterimol/L: 9.53933

Surface and Volume Properties

• Accessible surface: 301.186
• Positive charged surface: 206.441
• Negative charged surface: 94.7454
• Volume: 124.5
• Hydrophobic surface: 121.681
• Hydrophilic surface: 179.505

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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