PUBCHEM-ZINC05678182

MMsINC code: MMs03344932

• Type: Neutral
• Formula: C₁₆H₂₁N₅O₄
• SMILES: Oc1cc2c([nH]cc2CCNC(=O)CNC(=O)CNC(=O)CN)cc1
• InChI: InChI=1/C16H21N5O4/c17-6-14(23)20-9-16(25)21-8-15(24)18-4-3-10-7-19-13-2-1-11(22)5-12(10)13/h1-2,5,7,19,22H,3-4,6,8-9,17H2,(H,18,24)(H,20,23)(H,21,25)

Potential Energy
Epot(MMFF94)=71.949 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.375 g/mol
• logS: -1.55693
• SlogP: -1.27673
• Reactive groups: 0

Topological Properties

• Globularity: 0.0251132
• Sterimol/B1: 3.09266
• Sterimol/B2: 3.51399
• Sterimol/B3: 3.58292
• Sterimol/B4: 6.51911
• Sterimol/L: 21.9906

Surface and Volume Properties

• Accessible surface: 652.021
• Positive charged surface: 454.052
• Negative charged surface: 193.248
• Volume: 321.625
• Hydrophobic surface: 325.696
• Hydrophilic surface: 326.325

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0