PUBCHEM-ZINC05973820

MMsINC code: MMs03469378

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₄
• SMILES: OC1C(NC(CO)C1O)c1c2NC(=NC(=O)c2[nH]c1)N
• InChI: InChI=1/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1

Potential Energy
Epot(MMFF94)=41.6598 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.272 g/mol
• logS: -0.01652
• SlogP: -2.2824
• Reactive groups: 0

Topological Properties

• Globularity: 0.0828425
• Sterimol/B1: 2.73539
• Sterimol/B2: 2.93309
• Sterimol/B3: 3.73732
• Sterimol/B4: 6.40888
• Sterimol/L: 13.7723

Surface and Volume Properties

• Accessible surface: 475.666
• Positive charged surface: 326.186
• Negative charged surface: 149.48
• Volume: 236.75
• Hydrophobic surface: 117.392
• Hydrophilic surface: 358.274

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 0