PUBCHEM-ZINC03806739

MMsINC code: MMs03076842

• Type: Neutral
• Formula: C₁₆H₂₁N₅O₄
• SMILES: O1C(CNCc2ccccc2)C(O)C(O)C1n1cnc(C(=O)N)c1N
• InChI: InChI=1/C16H21N5O4/c17-14-11(15(18)24)20-8-21(14)16-13(23)12(22)10(25-16)7-19-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,19,22-23H,6-7,17H2,(H2,18,24)/t10-,12-,13-,16-/m1/s1

Potential Energy
Epot(MMFF94)=97.1944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.375 g/mol
• logS: -1.62226
• SlogP: -0.6649
• Reactive groups: 0

Topological Properties

• Globularity: 0.0613987
• Sterimol/B1: 2.66113
• Sterimol/B2: 3.09277
• Sterimol/B3: 4.38691
• Sterimol/B4: 8.07632
• Sterimol/L: 17.061

Surface and Volume Properties

• Accessible surface: 612.251
• Positive charged surface: 420.128
• Negative charged surface: 192.123
• Volume: 319.125
• Hydrophobic surface: 351.078
• Hydrophilic surface: 261.173

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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