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CHEMBLOCK-ZINC04125316

 MMsINC code: MMs00542826
Type: Neutral
Formula: C8H14N4O2
SMILES:   O=[N+]([O-])c1ncn(C)c1N(CC)CC
InChI:   InChI=1/C8H14N4O2/c1-4-11(5-2)8-7(12(13)14)9-6-10(8)3/h6H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.226 g/mol  logS: -1.87769  SlogP: 1.5337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.464797  Sterimol/B1: 2.31683  Sterimol/B2: 3.92972  Sterimol/B3: 5.47165
  Sterimol/B4: 5.54936  Sterimol/L: 9.94354 
 
 Surface and Volume Properties
  Accessible surface: 386.372  Positive charged surface: 257.622  Negative charged surface: 128.749  Volume: 188.125
  Hydrophobic surface: 237.183  Hydrophilic surface: 149.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.