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CHEMDIV-ZINC06737567

 MMsINC code: MMs01005815
Type: Ionized
Formula: C12H16N3O3-
SMILES:   O=C(Nc1cccnc1NCCC)CCC(=O)[O-]
InChI:   InChI=1/C12H17N3O3/c1-2-7-13-12-9(4-3-8-14-12)15-10(16)5-6-11(17)18/h3-4,8H,2,5-7H2,1H3,(H,13,14)(H,15,16)(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.278 g/mol  logS: -0.98566  SlogP: 0.3721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235016  Sterimol/B1: 2.52001  Sterimol/B2: 2.65108  Sterimol/B3: 2.8839
  Sterimol/B4: 8.70217  Sterimol/L: 15.3022 
 
 Surface and Volume Properties
  Accessible surface: 503.64  Positive charged surface: 339.008  Negative charged surface: 164.633  Volume: 242.125
  Hydrophobic surface: 316.944  Hydrophilic surface: 186.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01005814
CHEMDIV-ZINC06737567