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PUBCHEM-ZINC04085869

 MMsINC code: MMs03089044
Type: Neutral
Formula: C10H17N5O2
SMILES:   O(CCCCC)c1nc(nc(N)c1N=O)NC
InChI:   InChI=1/C10H17N5O2/c1-3-4-5-6-17-9-7(15-16)8(11)13-10(12-2)14-9/h3-6H2,1-2H3,(H3,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.279 g/mol  logS: -3.09608  SlogP: 2.0674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185103  Sterimol/B1: 2.37625  Sterimol/B2: 2.38412  Sterimol/B3: 4.39522
  Sterimol/B4: 6.10508  Sterimol/L: 15.3945 
 
 Surface and Volume Properties
  Accessible surface: 497.127  Positive charged surface: 388.597  Negative charged surface: 108.53  Volume: 230.75
  Hydrophobic surface: 334.876  Hydrophilic surface: 162.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.