NCID-ZINC05496623

MMsINC code: MMs02467992

• Type: Neutral
• Formula: C₁₃H₁₈N₆O₄
• SMILES: O1C(C(O)C)C(NC(=O)C)CC1n1c2N=C(NC(=O)c2nc1)N
• InChI: InChI=1/C13H18N6O4/c1-5(20)10-7(16-6(2)21)3-8(23-10)19-4-15-9-11(19)17-13(14)18-12(9)22/h4-5,7-8,10,20H,3H2,1-2H3,(H,16,21)(H3,14,17,18,22)/t5-,7+,8+,10-/m0/s1

Potential Energy
Epot(MMFF94)=33.2419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.325 g/mol
• logS: -1.77965
• SlogP: -1.1588
• Reactive groups: 0

Topological Properties

• Globularity: 0.120634
• Sterimol/B1: 2.00076
• Sterimol/B2: 3.28354
• Sterimol/B3: 4.59963
• Sterimol/B4: 9.00368
• Sterimol/L: 14.1711

Surface and Volume Properties

• Accessible surface: 552.051
• Positive charged surface: 376.655
• Negative charged surface: 175.396
• Volume: 281
• Hydrophobic surface: 264.342
• Hydrophilic surface: 287.709

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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