IFLAB-ZINC04318086

MMsINC code: MMs02040878

• Type: Neutral
• Formula: C₁₅H₂₁N₇O₃
• SMILES: O=C1NC(=O)N(c2nc(n(c12)CC(O)C)NCCCn1ccnc1)C
• InChI: InChI=1/C15H21N7O3/c1-10(23)8-22-11-12(20(2)15(25)19-13(11)24)18-14(22)17-4-3-6-21-7-5-16-9-21/h5,7,9-10,23H,3-4,6,8H2,1-2H3,(H,17,18)(H,19,24,25)/t10-/m1/s1

Potential Energy
Epot(MMFF94)=-16.603 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.379 g/mol
• logS: -1.81153
• SlogP: 0.795
• Reactive groups: 0

Topological Properties

• Globularity: 0.049644
• Sterimol/B1: 2.06845
• Sterimol/B2: 3.37062
• Sterimol/B3: 3.735
• Sterimol/B4: 10.2192
• Sterimol/L: 17.0097

Surface and Volume Properties

• Accessible surface: 611.049
• Positive charged surface: 481.046
• Negative charged surface: 130.003
• Volume: 322.375
• Hydrophobic surface: 374.738
• Hydrophilic surface: 236.311

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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