ACROSORGANICS-ZINC03861152

MMsINC code: MMs00015758

• Type: Neutral
• Formula: C₁₀H₁₅N₅O₁₀P₂
• SMILES: P(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(OP(O)(O)=O)(O)=O
• InChI: InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

Potential Energy
Epot(MMFF94)=-56.8354 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.203 g/mol
• logS: -0.53784
• SlogP: -3.7909
• Reactive groups: 0

Topological Properties

• Globularity: 0.0572613
• Sterimol/B1: 2.097
• Sterimol/B2: 4.98677
• Sterimol/B3: 5.13464
• Sterimol/B4: 5.88057
• Sterimol/L: 17.4466

Surface and Volume Properties

• Accessible surface: 623.291
• Positive charged surface: 401.461
• Negative charged surface: 221.83
• Volume: 305.625
• Hydrophobic surface: 146.17
• Hydrophilic surface: 477.121

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0