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CHEMBLOCK-ZINC04131909

 MMsINC code: MMs00543319
Type: Neutral
Formula: C12H18N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CCCC2)cc1NCCN
InChI:   InChI=1/C12H18N4O2/c13-5-6-14-11-9-10(15-7-1-2-8-15)3-4-12(11)16(17)18/h3-4,9,14H,1-2,5-8,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -2.14272  SlogP: 1.5656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463716  Sterimol/B1: 2.35178  Sterimol/B2: 3.68024  Sterimol/B3: 4.18272
  Sterimol/B4: 6.71176  Sterimol/L: 13.1921 
 
 Surface and Volume Properties
  Accessible surface: 481.709  Positive charged surface: 329.269  Negative charged surface: 152.44  Volume: 239.75
  Hydrophobic surface: 310.484  Hydrophilic surface: 171.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00543320
CHEMBLOCK-ZINC04131909