APOLLO-ZINC01264703

MMsINC code: MMs00049137

• Type: Ionized
• Formula: C₆H₇N₂O₂-
• SMILES: O=C([O-])CCn1ccnc1
• InChI: InChI=1/C6H8N2O2/c9-6(10)1-3-8-4-2-7-5-8/h2,4-5H,1,3H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=-3.11329 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 139.134 g/mol
• logS: -0.02132
• SlogP: -0.7105
• Reactive groups: 0

Topological Properties

• Globularity: 0.122424
• Sterimol/B1: 2.66258
• Sterimol/B2: 3.05115
• Sterimol/B3: 3.15368
• Sterimol/B4: 4.11767
• Sterimol/L: 10.8605

Surface and Volume Properties

• Accessible surface: 315.824
• Positive charged surface: 200.641
• Negative charged surface: 115.184
• Volume: 129.5
• Hydrophobic surface: 176.297
• Hydrophilic surface: 139.527

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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