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PUBCHEM-ZINC06253025

 MMsINC code: MMs03640289
Type: Neutral
Formula: C12H17N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCCO)c2nc1
InChI:   InChI=1/C12H17N5O5/c18-2-1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(21)8(20)6(3-19)22-12/h4-6,8-9,12,18-21H,1-3H2,(H,13,14,15)/t6-,8-,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.298 g/mol  logS: -0.83572  SlogP: -2.0625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694823  Sterimol/B1: 2.53154  Sterimol/B2: 2.57678  Sterimol/B3: 4.54514
  Sterimol/B4: 6.98479  Sterimol/L: 15.5523 
 
 Surface and Volume Properties
  Accessible surface: 524.7  Positive charged surface: 432.806  Negative charged surface: 91.8943  Volume: 265.25
  Hydrophobic surface: 238.093  Hydrophilic surface: 286.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03640290
PUBCHEM-ZINC06253025