PUBCHEM-ZINC06071165

MMsINC code: MMs03524004

• Type: Neutral
• Formula: C₁₇H₁₉N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1-c1ccc(cc1)C)N
• InChI: InChI=1/C17H19N5O5/c1-7-2-4-8(5-3-7)13-19-10-14(20-17(18)21-15(10)26)22(13)16-12(25)11(24)9(6-23)27-16/h2-5,9,11-12,16,23-25H,6H2,1H3,(H3,18,20,21,26)/t9-,11-,12-,16-/m1/s1

Potential Energy
Epot(MMFF94)=102.214 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.369 g/mol
• logS: -3.82524
• SlogP: -0.74488
• Reactive groups: 0

Topological Properties

• Globularity: 0.0835999
• Sterimol/B1: 3.80343
• Sterimol/B2: 4.51812
• Sterimol/B3: 5.61383
• Sterimol/B4: 7.15709
• Sterimol/L: 15.2723

Surface and Volume Properties

• Accessible surface: 591.321
• Positive charged surface: 398.029
• Negative charged surface: 193.292
• Volume: 325.875
• Hydrophobic surface: 289.407
• Hydrophilic surface: 301.914

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1