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PUBCHEM-ZINC04215454

 MMsINC code: MMs03102168
Type: Ionized
Formula: C11H15N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2NC=NCC(O)c2nc1
InChI:   InChI=1/C11H15N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-18H,1-2H2,(H,12,13)/q-1/t5-,6-,8-,9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.264 g/mol  logS: -0.0964  SlogP: -1.389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614554  Sterimol/B1: 2.19433  Sterimol/B2: 2.72198  Sterimol/B3: 3.52112
  Sterimol/B4: 6.4226  Sterimol/L: 13.2745 
 
 Surface and Volume Properties
  Accessible surface: 458.24  Positive charged surface: 324.272  Negative charged surface: 133.968  Volume: 236.75
  Hydrophobic surface: 241.68  Hydrophilic surface: 216.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 1  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
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Parent related molecule:


MMs03102167
PUBCHEM-ZINC04215454