ENAMINE-ZINC02441083

MMsINC code: MMs01251009

• Type: Neutral
• Formula: C₂₁H₂₇N₇O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2nc1NNC(COc1ccc(cc1)CC)=C
• InChI: InChI=1/C21H27N7O5/c1-3-12-4-6-13(7-5-12)32-9-11(2)26-27-21-25-15-18(22)23-10-24-19(15)28(21)20-17(31)16(30)14(8-29)33-20/h4-7,10,14,16-17,20,26,29-31H,2-3,8-9H2,1H3,(H,25,27)(H2,22,23,24)/t14-,16-,17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=136.186 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.491 g/mol
• logS: -4.27224
• SlogP: 0.18707
• Reactive groups: 1

Topological Properties

• Globularity: 0.034473
• Sterimol/B1: 3.41182
• Sterimol/B2: 4.93586
• Sterimol/B3: 6.7169
• Sterimol/B4: 7.06466
• Sterimol/L: 20.6685

Surface and Volume Properties

• Accessible surface: 759.149
• Positive charged surface: 522.821
• Negative charged surface: 236.328
• Volume: 415.75
• Hydrophobic surface: 378.432
• Hydrophilic surface: 380.717

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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