NCID-ZINC05639543

MMsINC code: MMs02481349

• Type: Neutral
• Formula: C₁₂H₁₈N₃O₇P
• SMILES: P1(OC2C(OC(N3C=CC(=NC3=O)N)C2O)CO1)(OCCC)=O
• InChI: InChI=1/C12H18N3O7P/c1-2-5-19-23(18)20-6-7-10(22-23)9(16)11(21-7)15-4-3-8(13)14-12(15)17/h3-4,7,9-11,16H,2,5-6H2,1H3,(H2,13,14,17)/t7-,9+,10-,11-,23-/m1/s1

Potential Energy
Epot(MMFF94)=39.2083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.264 g/mol
• logS: -1.43071
• SlogP: -0.7414
• Reactive groups: 0

Topological Properties

• Globularity: 0.0453023
• Sterimol/B1: 3.36398
• Sterimol/B2: 3.45746
• Sterimol/B3: 3.94964
• Sterimol/B4: 4.05694
• Sterimol/L: 19.037

Surface and Volume Properties

• Accessible surface: 555.696
• Positive charged surface: 374.074
• Negative charged surface: 181.622
• Volume: 283.625
• Hydrophobic surface: 301.566
• Hydrophilic surface: 254.13

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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