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MAYBRIDGE-ZINC00952703

 MMsINC code: MMs02147713
Type: Ionized
Formula: C15H21N6O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1N1CCCCC1
InChI:   InChI=1/C15H21N6O4/c16-12-9-13(18-7-17-12)21(14-11(24)10(23)8(6-22)25-14)15(19-9)20-4-2-1-3-5-20/h7-8,10-11,14,22-23H,1-6H2,(H2,16,17,18)/q-1/t8-,10-,11-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.371 g/mol  logS: -2.3175  SlogP: -0.456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161254  Sterimol/B1: 3.99253  Sterimol/B2: 4.30621  Sterimol/B3: 4.99421
  Sterimol/B4: 7.60945  Sterimol/L: 12.8472 
 
 Surface and Volume Properties
  Accessible surface: 537.273  Positive charged surface: 404.957  Negative charged surface: 132.317  Volume: 307.625
  Hydrophobic surface: 286.152  Hydrophilic surface: 251.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs02147712
MAYBRIDGE-ZINC00952703