SIAL-ZINC04543679

MMsINC code: MMs03921577

• Type: Neutral
• Formula: C₁₀H₁₄N₅O₇P
• SMILES: P(OC1CC(OC1CO)n1c2N=C(NC(=O)c2nc1)N)(O)(O)=O
• InChI: InChI=1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=-35.1693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.224 g/mol
• logS: -0.85755
• SlogP: -2.6443
• Reactive groups: 0

Topological Properties

• Globularity: 0.127941
• Sterimol/B1: 2.70762
• Sterimol/B2: 3.4195
• Sterimol/B3: 5.22914
• Sterimol/B4: 6.45723
• Sterimol/L: 14.2494

Surface and Volume Properties

• Accessible surface: 537.85
• Positive charged surface: 351.453
• Negative charged surface: 186.397
• Volume: 263.75
• Hydrophobic surface: 156.082
• Hydrophilic surface: 381.768

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 1