ACROSORGANICS-ZINC03861749

MMsINC code: MMs00016092

• Type: Neutral
• Formula: C₁₀H₁₆N₅O₁₄P₃
• SMILES: P(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C(O)C1O)(OP(OP(O)(O)=O)(O)=O)(O)=O
• InChI: InChI=1/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

Potential Energy
Epot(MMFF94)=-132.902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 523.181 g/mol
• logS: -0.0284
• SlogP: -5.5799
• Reactive groups: 0

Topological Properties

• Globularity: 0.0802422
• Sterimol/B1: 2.99993
• Sterimol/B2: 4.01829
• Sterimol/B3: 5.52048
• Sterimol/B4: 6.62358
• Sterimol/L: 19.9901

Surface and Volume Properties

• Accessible surface: 716.13
• Positive charged surface: 408.37
• Negative charged surface: 307.76
• Volume: 354.75
• Hydrophobic surface: 132.498
• Hydrophilic surface: 583.632

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0