PUBCHEM-ZINC06521328

MMsINC code: MMs03779726

• Type: Neutral
• Formula: C₁₂H₁₆N₄O₄
• SMILES: O1C(CO)C(NCC#N)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C12H16N4O4/c1-7-5-16(12(19)15-11(7)18)10-4-8(14-3-2-13)9(6-17)20-10/h5,8-10,14,17H,3-4,6H2,1H3,(H,15,18,19)/t8-,9+,10+/m0/s1

Potential Energy
Epot(MMFF94)=34.25 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.284 g/mol
• logS: -0.63976
• SlogP: -0.968916
• Reactive groups: 0

Topological Properties

• Globularity: 0.102169
• Sterimol/B1: 2.45935
• Sterimol/B2: 3.9948
• Sterimol/B3: 4.55352
• Sterimol/B4: 6.79641
• Sterimol/L: 14.0091

Surface and Volume Properties

• Accessible surface: 505.18
• Positive charged surface: 328.864
• Negative charged surface: 176.316
• Volume: 252.25
• Hydrophobic surface: 233.62
• Hydrophilic surface: 271.56

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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