PUBCHEM-ZINC05503506

MMsINC code: MMs03290222

• Type: Neutral
• Formula: C₁₄H₂₀N₆O₄
• SMILES: O=C1NC(CC1)C(=O)NC(Cc1[nH]cnc1)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C14H20N6O4/c1-7(12(15)22)18-14(24)10(4-8-5-16-6-17-8)20-13(23)9-2-3-11(21)19-9/h5-7,9-10H,2-4H2,1H3,(H2,15,22)(H,16,17)(H,18,24)(H,19,21)(H,20,23)/t7-,9+,10-/m1/s1

Potential Energy
Epot(MMFF94)=73.0306 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.352 g/mol
• logS: -1.53306
• SlogP: -2.29443
• Reactive groups: 0

Topological Properties

• Globularity: 0.069966
• Sterimol/B1: 2.46611
• Sterimol/B2: 2.54758
• Sterimol/B3: 4.40984
• Sterimol/B4: 6.83536
• Sterimol/L: 16.5333

Surface and Volume Properties

• Accessible surface: 559.618
• Positive charged surface: 391.761
• Negative charged surface: 167.857
• Volume: 298.75
• Hydrophobic surface: 271.14
• Hydrophilic surface: 288.478

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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