ANALYTICONDISCOVERY-ZINC05414707

MMsINC code: MMs00037010

• Type: Neutral
• Formula: C₂₁H₂₃N₇O₄
• SMILES: O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1cncnc1)C(=O)c1cccnc1
• InChI: InChI=1/C21H23N7O4/c29-18-16(4-2-6-25-18)26-19(30)17-12-27(20(31)15-10-23-13-24-11-15)7-8-28(17)21(32)14-3-1-5-22-9-14/h1,3,5,9-11,13,16-17H,2,4,6-8,12H2,(H,25,29)(H,26,30)/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=230.643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.46 g/mol
• logS: -1.95058
• SlogP: -0.7668
• Reactive groups: 0

Topological Properties

• Globularity: 0.070947
• Sterimol/B1: 2.88989
• Sterimol/B2: 3.04243
• Sterimol/B3: 4.75376
• Sterimol/B4: 10.3627
• Sterimol/L: 17.9599

Surface and Volume Properties

• Accessible surface: 659.506
• Positive charged surface: 477.805
• Negative charged surface: 181.701
• Volume: 386.375
• Hydrophobic surface: 439.695
• Hydrophilic surface: 219.811

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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