NCID-ZINC05106543

MMsINC code: MMs02442506

• Type: Neutral
• Formula: C₂₁H₂₃N₇O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1CC)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H23N7O6/c1-2-10-7-11(18(31)26-14(20(33)34)5-6-15(29)30)3-4-13(10)23-8-12-9-24-17-16(25-12)19(32)28-21(22)27-17/h3-4,7,9,14,23H,2,5-6,8H2,1H3,(H,26,31)(H,29,30)(H,33,34)(H3,22,24,27,28,32)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=81.7438 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.458 g/mol
• logS: -2.70103
• SlogP: 0.65487
• Reactive groups: 0

Topological Properties

• Globularity: 0.0596681
• Sterimol/B1: 2.13504
• Sterimol/B2: 2.8615
• Sterimol/B3: 6.81406
• Sterimol/B4: 8.55623
• Sterimol/L: 21.5195

Surface and Volume Properties

• Accessible surface: 769.966
• Positive charged surface: 488.074
• Negative charged surface: 281.892
• Volume: 408.25
• Hydrophobic surface: 305.374
• Hydrophilic surface: 464.592

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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