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PUBCHEM-ZINC04772519

 MMsINC code: MMs03168820
Type: Neutral
Formula: C12H17N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1nnc2c1nc(N)cc2OCC
InChI:   InChI=1/C12H17N5O5/c1-2-21-5-3-7(13)14-11-8(5)15-16-17(11)12-10(20)9(19)6(4-18)22-12/h3,6,9-10,12,18-20H,2,4H2,1H3,(H2,13,14)/t6-,9+,10+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=105.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.298 g/mol  logS: -1.00391  SlogP: -1.4858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604546  Sterimol/B1: 2.24842  Sterimol/B2: 2.94559  Sterimol/B3: 4.14681
  Sterimol/B4: 7.56746  Sterimol/L: 15.4191 
 
 Surface and Volume Properties
  Accessible surface: 536.942  Positive charged surface: 380.23  Negative charged surface: 156.712  Volume: 267
  Hydrophobic surface: 224.134  Hydrophilic surface: 312.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03168821
PUBCHEM-ZINC04772519