NCID-ZINC01571632

MMsINC code: MMs02231654

• Type: Neutral
• Formula: C₁₄H₁₈N₄O₆
• SMILES: O1C(CCC(OCC)=O)C(O)C(O)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C14H18N4O6/c1-2-23-8(19)4-3-7-10(20)11(21)14(24-7)18-6-17-9-12(18)15-5-16-13(9)22/h5-7,10-11,14,20-21H,2-4H2,1H3,(H,15,16,22)/t7-,10-,11-,14-/m1/s1

Potential Energy
Epot(MMFF94)=76.349 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.32 g/mol
• logS: -1.63634
• SlogP: -0.6557
• Reactive groups: 1

Topological Properties

• Globularity: 0.0417099
• Sterimol/B1: 2.69517
• Sterimol/B2: 3.29876
• Sterimol/B3: 3.6845
• Sterimol/B4: 7.34623
• Sterimol/L: 18.2905

Surface and Volume Properties

• Accessible surface: 579.926
• Positive charged surface: 417.773
• Negative charged surface: 162.152
• Volume: 292.375
• Hydrophobic surface: 299.511
• Hydrophilic surface: 280.415

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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