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PUBCHEM-ZINC06622440

 MMsINC code: MMs03826357
Type: Ionized
Formula: C11H19N5O3+2
SMILES:   O=C1N(CCO)C(=NC1Cc1[nH+]c[nH]c1)C([NH3+])CO
InChI:   InChI=1/C11H17N5O3/c12-8(5-18)10-15-9(3-7-4-13-6-14-7)11(19)16(10)1-2-17/h4,6,8-9,17-18H,1-3,5,12H2,(H,13,14)/p+2/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.305 g/mol  logS: -0.11205  SlogP: -3.42433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898557  Sterimol/B1: 3.20058  Sterimol/B2: 3.29366  Sterimol/B3: 3.76918
  Sterimol/B4: 6.80984  Sterimol/L: 13.3806 
 
 Surface and Volume Properties
  Accessible surface: 499.608  Positive charged surface: 436.327  Negative charged surface: 63.2807  Volume: 247.875
  Hydrophobic surface: 225.923  Hydrophilic surface: 273.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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:


MMs03826356
PUBCHEM-ZINC06622440