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NCID-ZINC05119170

 MMsINC code: MMs02442690
Type: Neutral
Formula: C12H17N3O7
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NC(OCC)=O
InChI:   InChI=1/C12H17N3O7/c1-2-21-12(20)14-7-3-4-15(11(19)13-7)10-9(18)8(17)6(5-16)22-10/h3-4,6,8-10,16-18H,2,5H2,1H3,(H,13,14,19,20)/t6-,8+,9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.282 g/mol  logS: -0.75776  SlogP: -1.4807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308749  Sterimol/B1: 3.261  Sterimol/B2: 3.71857  Sterimol/B3: 4.12564
  Sterimol/B4: 4.89397  Sterimol/L: 17.6677 
 
 Surface and Volume Properties
  Accessible surface: 538.484  Positive charged surface: 379.104  Negative charged surface: 159.38  Volume: 265.375
  Hydrophobic surface: 265.15  Hydrophilic surface: 273.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.