NCID-ZINC01580435

MMsINC code: MMs02238038

• Type: Neutral
• Formula: C₆H₁₀N₄O₂
• SMILES: O=[N+]([O-])c1[nH]c(cn1)CN(C)C
• InChI: InChI=1/C6H10N4O2/c1-9(2)4-5-3-7-6(8-5)10(11)12/h3H,4H2,1-2H3,(H,7,8)

Potential Energy
Epot(MMFF94)=37.9616 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.172 g/mol
• logS: -1.40544
• SlogP: 0.6459
• Reactive groups: 0

Topological Properties

• Globularity: 0.107635
• Sterimol/B1: 2.5331
• Sterimol/B2: 3.07557
• Sterimol/B3: 3.28827
• Sterimol/B4: 4.55037
• Sterimol/L: 11.751

Surface and Volume Properties

• Accessible surface: 355.746
• Positive charged surface: 247.602
• Negative charged surface: 108.144
• Volume: 153.125
• Hydrophobic surface: 201.293
• Hydrophilic surface: 154.453

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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