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PUBCHEM-ZINC06585183

 MMsINC code: MMs03809682
Type: Ionized
Formula: C17H24N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(NC3CCCCCC3)c2nc1
InChI:   InChI=1/C17H24N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-20-12-15(18-8-19-16(12)22)21-10-5-3-1-2-4-6-10/h8-11,13-14,17,23-24H,1-7H2,(H,18,19,21)/q-1/t11-,13-,14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.41 g/mol  logS: -3.09614  SlogP: 1.1062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533567  Sterimol/B1: 2.54328  Sterimol/B2: 3.78947  Sterimol/B3: 4.37821
  Sterimol/B4: 6.2035  Sterimol/L: 18.0359 
 
 Surface and Volume Properties
  Accessible surface: 604.005  Positive charged surface: 449.883  Negative charged surface: 154.122  Volume: 335.25
  Hydrophobic surface: 393.816  Hydrophilic surface: 210.189
 
 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:


MMs03809681
PUBCHEM-ZINC06585183