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LOPAC-ZINC04078894

 MMsINC code: MMs02126169
Type: Neutral
Formula: C16H17N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(Nc3ccccc3)c2nc1
InChI:   InChI=1/C16H17N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,22-24H,6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.343 g/mol  logS: -2.86212  SlogP: 0.2769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369858  Sterimol/B1: 3.05075  Sterimol/B2: 3.48553  Sterimol/B3: 4.29186
  Sterimol/B4: 4.41985  Sterimol/L: 17.9786 
 
 Surface and Volume Properties
  Accessible surface: 576.593  Positive charged surface: 415.599  Negative charged surface: 160.994  Volume: 302.125
  Hydrophobic surface: 343.135  Hydrophilic surface: 233.458
 
 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


MMs02126170
LOPAC-ZINC04078894