PUBCHEM-ZINC02077967

MMsINC code: MMs02870140

• Type: Neutral
• Formula: C₁₅H₁₈N₆O₄
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)C(=O)c1cccnc1)C(O)C(O)C)N
• InChI: InChI=1/C15H18N6O4/c1-7(22)11(23)9-6-18-12-10(13(24)20-15(16)19-12)21(9)14(25)8-3-2-4-17-5-8/h2-5,7,9,11,22-23H,6H2,1H3,(H4,16,18,19,20,24)/t7-,9-,11-/m0/s1

Potential Energy
Epot(MMFF94)=259.035 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.347 g/mol
• logS: -1.44837
• SlogP: -2.1491
• Reactive groups: 0

Topological Properties

• Globularity: 0.212412
• Sterimol/B1: 2.4199
• Sterimol/B2: 2.52126
• Sterimol/B3: 6.54176
• Sterimol/B4: 7.40593
• Sterimol/L: 14.897

Surface and Volume Properties

• Accessible surface: 514.75
• Positive charged surface: 369.626
• Negative charged surface: 145.124
• Volume: 292.875
• Hydrophobic surface: 229.748
• Hydrophilic surface: 285.002

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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