PUBCHEM-ZINC03869821

MMsINC code: MMs03078946

• Type: Neutral
• Formula: C₁₇H₂₅N₇O₆
• SMILES: O1C(C(O)=O)C(NC(=O)CC(N)CCN(C(N)=N)C)C=CC1N1C=CC(=O)NC1=O
• InChI: InChI=1/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/t9-,10+,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=-17.4544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.43 g/mol
• logS: -1.1431
• SlogP: -2.16483
• Reactive groups: 0

Topological Properties

• Globularity: 0.0650544
• Sterimol/B1: 3.18032
• Sterimol/B2: 5.32768
• Sterimol/B3: 5.40208
• Sterimol/B4: 6.58313
• Sterimol/L: 19.0596

Surface and Volume Properties

• Accessible surface: 681.697
• Positive charged surface: 459.201
• Negative charged surface: 222.497
• Volume: 371.75
• Hydrophobic surface: 294.224
• Hydrophilic surface: 387.473

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0