LOPAC-ZINC04475095

MMsINC code: MMs02126261

• Type: Neutral
• Formula: C₁₃H₂₅N₄O₁₁P₂+
• SMILES: P(OCC1OC(N2C=CC(=NC2=O)N)C(O)C1O)(OP(OC[N+](C)(C)C)(O)=O)(O)=O
• InChI: InChI=1/C13H24N4O11P2/c1-17(2,3)7-26-30(23,24)28-29(21,22)25-6-8-10(18)11(19)12(27-8)16-5-4-9(14)15-13(16)20/h4-5,8,10-12,18-19H,6-7H2,1-3H3,(H3-,14,15,20,21,22,23,24)/p+1/t8-,10-,11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=-52.3762 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.308 g/mol
• logS: 0.53424
• SlogP: -3.4865
• Reactive groups: 0

Topological Properties

• Globularity: 0.0617983
• Sterimol/B1: 2.20889
• Sterimol/B2: 6.01597
• Sterimol/B3: 6.1004
• Sterimol/B4: 6.61288
• Sterimol/L: 17.4011

Surface and Volume Properties

• Accessible surface: 732.132
• Positive charged surface: 507.664
• Negative charged surface: 224.468
• Volume: 377.625
• Hydrophobic surface: 291.406
• Hydrophilic surface: 440.726

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 6

Drug- and Lead-like Properties

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