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NCID-ZINC01692108

 MMsINC code: MMs02323914
Type: Neutral
Formula: C9H14N6O2
SMILES:   OCCNc1nnc(NCCO)c2[nH]cnc12
InChI:   InChI=1/C9H14N6O2/c16-3-1-10-8-6-7(13-5-12-6)9(15-14-8)11-2-4-17/h5,16-17H,1-4H2,(H,10,14)(H,11,15)(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.251 g/mol  logS: -0.34962  SlogP: -0.8387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024251  Sterimol/B1: 2.56529  Sterimol/B2: 2.72546  Sterimol/B3: 2.75179
  Sterimol/B4: 6.9953  Sterimol/L: 15.2916 
 
 Surface and Volume Properties
  Accessible surface: 466.35  Positive charged surface: 380.157  Negative charged surface: 86.193  Volume: 215
  Hydrophobic surface: 241.354  Hydrophilic surface: 224.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.