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BACHEM-ZINC02560983

 MMsINC code: MMs00484081
Type: Neutral
Formula: C15H23N5O3
SMILES:   OC(=O)C(NC(=O)C(N)CCCNC(N)=N)Cc1ccccc1
InChI:   InChI=1/C15H23N5O3/c16-11(7-4-8-19-15(17)18)13(21)20-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.381 g/mol  logS: -2.00376  SlogP: -0.61096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646893  Sterimol/B1: 2.34244  Sterimol/B2: 2.93535  Sterimol/B3: 3.78489
  Sterimol/B4: 9.2056  Sterimol/L: 16.4229 
 
 Surface and Volume Properties
  Accessible surface: 590.614  Positive charged surface: 391.184  Negative charged surface: 199.43  Volume: 309
  Hydrophobic surface: 277.349  Hydrophilic surface: 313.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00484082
BACHEM-ZINC02560983