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NCID-ZINC04946455

 MMsINC code: MMs02418113
Type: Neutral
Formula: C16H22N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N3CCCCC3)c2cc1
InChI:   InChI=1/C16H22N4O4/c21-8-11-12(22)13(23)16(24-11)20-7-4-10-14(17-9-18-15(10)20)19-5-2-1-3-6-19/h4,7,9,11-13,16,21-23H,1-3,5-6,8H2/t11-,12+,13+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.376 g/mol  logS: -2.26612  SlogP: 0.1286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553716  Sterimol/B1: 2.38833  Sterimol/B2: 3.47537  Sterimol/B3: 4.14804
  Sterimol/B4: 6.54421  Sterimol/L: 15.5789 
 
 Surface and Volume Properties
  Accessible surface: 554.237  Positive charged surface: 425.297  Negative charged surface: 125.301  Volume: 306
  Hydrophobic surface: 335.882  Hydrophilic surface: 218.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02418114
NCID-ZINC04946455