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CHEMBRIDGE-ZINC03912479

 MMsINC code: MMs00757588
Type: Neutral
Formula: C8H13N5O2
SMILES:   O=[N+]([O-])c1c(ncnc1N)NCCCC
InChI:   InChI=1/C8H13N5O2/c1-2-3-4-10-8-6(13(14)15)7(9)11-5-12-8/h5H,2-4H2,1H3,(H3,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.225 g/mol  logS: -2.26203  SlogP: 1.179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272893  Sterimol/B1: 2.86472  Sterimol/B2: 2.86542  Sterimol/B3: 3.91097
  Sterimol/B4: 5.23208  Sterimol/L: 14.3049 
 
 Surface and Volume Properties
  Accessible surface: 424.181  Positive charged surface: 285.407  Negative charged surface: 138.774  Volume: 193
  Hydrophobic surface: 183.004  Hydrophilic surface: 241.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.