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PUBCHEM-ZINC05116959

 MMsINC code: MMs03204601
Type: Neutral
Formula: C11H13N3O5
SMILES:   O1C(C(O)C(O)C1CO)c1c2NC=NC(=O)c2[nH]c1
InChI:   InChI=1/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=61.1546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.241 g/mol  logS: -0.34129  SlogP: -1.1418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833869  Sterimol/B1: 2.5288  Sterimol/B2: 2.81202  Sterimol/B3: 3.64237
  Sterimol/B4: 6.23394  Sterimol/L: 13.0732 
 
 Surface and Volume Properties
  Accessible surface: 453.133  Positive charged surface: 313.964  Negative charged surface: 139.17  Volume: 223.25
  Hydrophobic surface: 138.85  Hydrophilic surface: 314.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.