PUBCHEM-ZINC03869822

MMsINC code: MMs03078947

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=-10.3412 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: 0.0559117
• Sterimol/B1: 3.36181
• Sterimol/B2: 5.12981
• Sterimol/B3: 5.84761
• Sterimol/B4: 6.29511
• Sterimol/L: 18.6929

Surface and Volume Properties

• Accessible surface: 688.19
• Positive charged surface: 463.702
• Negative charged surface: 224.488
• Volume: 372.875
• Hydrophobic surface: 289.556
• Hydrophilic surface: 398.634

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