PUBCHEM-ZINC06521294

MMsINC code: MMs03779686

• Type: Neutral
• Formula: C₁₂H₁₆N₆O₄
• SMILES: O1C(CO)C(\N=C(/NC#N)\N)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C12H16N6O4/c1-6-3-18(12(21)17-10(6)20)9-2-7(8(4-19)22-9)16-11(14)15-5-13/h3,7-9,19H,2,4H2,1H3,(H3,14,15,16)(H,17,20,21)/t7-,8+,9+/m0/s1

Potential Energy
Epot(MMFF94)=-14.1218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.298 g/mol
• logS: -1.14333
• SlogP: -1.69672
• Reactive groups: 0

Topological Properties

• Globularity: 0.143182
• Sterimol/B1: 2.80699
• Sterimol/B2: 4.45572
• Sterimol/B3: 4.85209
• Sterimol/B4: 6.14622
• Sterimol/L: 14.7246

Surface and Volume Properties

• Accessible surface: 531.848
• Positive charged surface: 346.353
• Negative charged surface: 185.495
• Volume: 266
• Hydrophobic surface: 207.291
• Hydrophilic surface: 324.557

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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