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PUBCHEM-ZINC04822310

 MMsINC code: MMs03175146
Type: Neutral
Formula: C8H13N5O2
SMILES:   O=[N+]([O-])c1cnc(nc1N)NCCCC
InChI:   InChI=1/C8H13N5O2/c1-2-3-4-10-8-11-5-6(13(14)15)7(9)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)=-2.61224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.225 g/mol  logS: -2.55251  SlogP: 1.179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166022  Sterimol/B1: 2.37837  Sterimol/B2: 2.38065  Sterimol/B3: 3.85133
  Sterimol/B4: 4.16445  Sterimol/L: 15.1945 
 
 Surface and Volume Properties
  Accessible surface: 428.472  Positive charged surface: 296.107  Negative charged surface: 132.365  Volume: 192.125
  Hydrophobic surface: 207.677  Hydrophilic surface: 220.795
 
 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.