OTAVA-ZINC06142553

MMsINC code: MMs02605451

• Type: Neutral
• Formula: C₁₉H₂₁N₅O₇
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)NC(=O)COc1cc(ccc1)C
• InChI: InChI=1/C19H21N5O7/c1-9-3-2-4-10(5-9)30-7-12(26)21-19-22-16-13(17(29)23-19)20-8-24(16)18-15(28)14(27)11(6-25)31-18/h2-5,8,11,14-15,18,25,27-28H,6-7H2,1H3,(H2,21,22,23,26,29)/t11-,14+,15+,18+/m0/s1

Potential Energy
Epot(MMFF94)=141.669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.405 g/mol
• logS: -3.26562
• SlogP: -1.17538
• Reactive groups: 0

Topological Properties

• Globularity: 0.0227327
• Sterimol/B1: 2.02674
• Sterimol/B2: 2.79303
• Sterimol/B3: 3.85806
• Sterimol/B4: 10.2751
• Sterimol/L: 19.3208

Surface and Volume Properties

• Accessible surface: 686.91
• Positive charged surface: 453.028
• Negative charged surface: 233.882
• Volume: 366.625
• Hydrophobic surface: 383.103
• Hydrophilic surface: 303.807

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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