PUBCHEM-ZINC05741794

MMsINC code: MMs03368377

• Type: Neutral
• Formula: C₁₄H₁₈N₆O₆
• SMILES: O1C(COC(ON=C(C)C)=O)C(O)C(O)C1n1c2ncnc(N)c2nc1
• InChI: InChI=1/C14H18N6O6/c1-6(2)19-26-14(23)24-3-7-9(21)10(22)13(25-7)20-5-18-8-11(15)16-4-17-12(8)20/h4-5,7,9-10,13,21-22H,3H2,1-2H3,(H2,15,16,17)/t7-,9+,10+,13-/m1/s1

Potential Energy
Epot(MMFF94)=131.104 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.334 g/mol
• logS: -2.11144
• SlogP: -0.3278
• Reactive groups: 0

Topological Properties

• Globularity: 0.0558009
• Sterimol/B1: 2.71223
• Sterimol/B2: 3.05214
• Sterimol/B3: 4.39556
• Sterimol/B4: 7.13543
• Sterimol/L: 18.4319

Surface and Volume Properties

• Accessible surface: 624.413
• Positive charged surface: 462.853
• Negative charged surface: 161.56
• Volume: 312.25
• Hydrophobic surface: 322.678
• Hydrophilic surface: 301.735

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 1