LOPAC-ZINC03873802

MMsINC code: MMs02126000

• Type: Neutral
• Formula: C₁₈H₂₂N₆O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCCc3ccc(N)cc3)c2nc1
• InChI: InChI=1/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)/t12-,14+,15+,18-/m0/s1

Potential Energy
Epot(MMFF94)=121.667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.412 g/mol
• logS: -2.58851
• SlogP: -0.22993
• Reactive groups: 0

Topological Properties

• Globularity: 0.0373024
• Sterimol/B1: 2.34528
• Sterimol/B2: 4.11256
• Sterimol/B3: 4.32148
• Sterimol/B4: 5.01702
• Sterimol/L: 21.21

Surface and Volume Properties

• Accessible surface: 664.121
• Positive charged surface: 505.35
• Negative charged surface: 158.771
• Volume: 347.625
• Hydrophobic surface: 365.422
• Hydrophilic surface: 298.699

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