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PUBCHEM-ZINC04771510

 MMsINC code: MMs03168527
Type: Neutral
Formula: C14H15N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2-c3n(ccn3)C=Nc12)C(=O)N
InChI:   InChI=1/C14H15N5O5/c15-11(23)6-3-19(14-10(22)9(21)7(4-20)24-14)13-8(6)12-16-1-2-18(12)5-17-13/h1-3,5,7,9-10,14,20-22H,4H2,(H2,15,23)/t7-,9+,10-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=103.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.304 g/mol  logS: -1.59069  SlogP: -1.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626493  Sterimol/B1: 3.57209  Sterimol/B2: 3.62421  Sterimol/B3: 4.57817
  Sterimol/B4: 6.35476  Sterimol/L: 15.3325 
 
 Surface and Volume Properties
  Accessible surface: 535.584  Positive charged surface: 378.412  Negative charged surface: 157.171  Volume: 280.875
  Hydrophobic surface: 220.768  Hydrophilic surface: 314.816
 
 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.