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PUBCHEM-ZINC05503013

 MMsINC code: MMs03289912
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(C(O)C(O)C1CO)c1[nH]nc2c1ncnc2OC
InChI:   InChI=1/C11H14N4O5/c1-19-11-7-5(12-3-13-11)6(14-15-7)10-9(18)8(17)4(2-16)20-10/h3-4,8-10,16-18H,2H2,1H3,(H,14,15)/t4-,8+,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=98.3276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -0.71124  SlogP: -1.389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462582  Sterimol/B1: 2.89676  Sterimol/B2: 3.29366  Sterimol/B3: 3.35495
  Sterimol/B4: 5.28169  Sterimol/L: 15.0062 
 
 Surface and Volume Properties
  Accessible surface: 488.36  Positive charged surface: 383.815  Negative charged surface: 104.546  Volume: 238.375
  Hydrophobic surface: 212.175  Hydrophilic surface: 276.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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.