PUBCHEM-ZINC06621735

MMsINC code: MMs03825348

• Type: Neutral
• Formula: C₁₂H₁₅N₅O₄
• SMILES: O=C/1N(CC(O)=O)C(=N\C\1=C/c1[nH]cnc1)C(N)C(O)C
• InChI: InChI=1/C12H15N5O4/c1-6(18)10(13)11-16-8(2-7-3-14-5-15-7)12(21)17(11)4-9(19)20/h2-3,5-6,10,18H,4,13H2,1H3,(H,14,15)(H,19,20)/b8-2+/t6-,10-/m0/s1

Potential Energy
Epot(MMFF94)=78.2625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.283 g/mol
• logS: -1.19632
• SlogP: -1.216
• Reactive groups: 0

Topological Properties

• Globularity: 0.0952131
• Sterimol/B1: 3.08148
• Sterimol/B2: 3.14549
• Sterimol/B3: 3.7505
• Sterimol/B4: 6.5509
• Sterimol/L: 14.0578

Surface and Volume Properties

• Accessible surface: 494.982
• Positive charged surface: 359.028
• Negative charged surface: 135.955
• Volume: 256.5
• Hydrophobic surface: 248.421
• Hydrophilic surface: 246.561

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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