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PUBCHEM-ZINC04830786

 MMsINC code: MMs03176815
Type: Neutral
Formula: C12H17N5O5
SMILES:   O1C(C(O)CO)C(CO)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C12H17N5O5/c13-10-7-11(15-3-14-10)17(4-16-7)12-8(21)5(1-18)9(22-12)6(20)2-19/h3-6,8-9,12,18-21H,1-2H2,(H2,13,14,15)/t5-,6+,8+,9+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.298 g/mol  logS: -0.83647  SlogP: -2.276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134791  Sterimol/B1: 2.30951  Sterimol/B2: 4.25147  Sterimol/B3: 5.16464
  Sterimol/B4: 5.2345  Sterimol/L: 14.5554 
 
 Surface and Volume Properties
  Accessible surface: 503.269  Positive charged surface: 399.298  Negative charged surface: 103.97  Volume: 261.625
  Hydrophobic surface: 196.746  Hydrophilic surface: 306.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.