PUBCHEM-ZINC03802196

MMsINC code: MMs03076700

• Type: Neutral
• Formula: C₁₈H₂₁N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2nc(OCCc3ccccc3)nc(N)c2nc1
• InChI: InChI=1/C18H21N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h1-5,9,11,13-14,17,24-26H,6-8H2,(H2,19,21,22)/t11-,13-,14-,17-/m1/s1

Potential Energy
Epot(MMFF94)=97.763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.396 g/mol
• logS: -3.44417
• SlogP: -0.26303
• Reactive groups: 0

Topological Properties

• Globularity: 0.0385218
• Sterimol/B1: 3.55888
• Sterimol/B2: 3.81695
• Sterimol/B3: 4.43606
• Sterimol/B4: 6.22382
• Sterimol/L: 20.5955

Surface and Volume Properties

• Accessible surface: 671.458
• Positive charged surface: 481.896
• Negative charged surface: 189.562
• Volume: 348.5
• Hydrophobic surface: 389.535
• Hydrophilic surface: 281.923

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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