OTAVA-ZINC06143346

MMsINC code: MMs02605680

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₆
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1Nc1ccc(OC)cc1
• InChI: InChI=1/C17H19N5O6/c1-27-9-4-2-8(3-5-9)20-17-21-11-14(18-7-19-15(11)26)22(17)16-13(25)12(24)10(6-23)28-16/h2-5,7,10,12-13,16,23-25H,6H2,1H3,(H,20,21)(H,18,19,26)/t10-,12+,13-,16+/m0/s1

Potential Energy
Epot(MMFF94)=145.435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.368 g/mol
• logS: -2.88717
• SlogP: -0.2545
• Reactive groups: 0

Topological Properties

• Globularity: 0.0474186
• Sterimol/B1: 3.28304
• Sterimol/B2: 3.41976
• Sterimol/B3: 4.4939
• Sterimol/B4: 6.47206
• Sterimol/L: 18.12

Surface and Volume Properties

• Accessible surface: 599.19
• Positive charged surface: 440.728
• Negative charged surface: 158.462
• Volume: 333.5
• Hydrophobic surface: 334.764
• Hydrophilic surface: 264.426

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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