PUBCHEM-ZINC03649965

MMsINC code: MMs03033676

• Type: Ionized
• Formula: C₆H₁₀N₃O₂-
• SMILES: O=C([O-])CN1CCCN=C1N
• InChI: InChI=1/C6H11N3O2/c7-6-8-2-1-3-9(6)4-5(10)11/h1-4H2,(H2,7,8)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=-15.6409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.165 g/mol
• logS: -0.306
• SlogP: -2.2433
• Reactive groups: 0

Topological Properties

• Globularity: 0.121674
• Sterimol/B1: 2.66727
• Sterimol/B2: 3.02492
• Sterimol/B3: 3.30293
• Sterimol/B4: 4.86933
• Sterimol/L: 9.72296

Surface and Volume Properties

• Accessible surface: 325.916
• Positive charged surface: 231.839
• Negative charged surface: 94.0771
• Volume: 141.5
• Hydrophobic surface: 170.316
• Hydrophilic surface: 155.6

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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