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PUBCHEM-ZINC06524902

 MMsINC code: MMs03782952
Type: Neutral
Formula: C11H13N5O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(n2ncnc2)=NC1=O
InChI:   InChI=1/C11H13N5O5/c17-3-6-8(18)9(19)10(21-6)15-2-1-7(14-11(15)20)16-5-12-4-13-16/h1-2,4-6,8-10,17-19H,3H2/t6-,8-,9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=88.3944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.255 g/mol  logS: -0.46801  SlogP: -2.087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689994  Sterimol/B1: 2.23977  Sterimol/B2: 3.20648  Sterimol/B3: 4.14391
  Sterimol/B4: 5.74888  Sterimol/L: 15.2402 
 
 Surface and Volume Properties
  Accessible surface: 487.889  Positive charged surface: 344.422  Negative charged surface: 143.468  Volume: 243.625
  Hydrophobic surface: 217.827  Hydrophilic surface: 270.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.