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PUBCHEM-ZINC02011037

 MMsINC code: MMs02849178
Type: Neutral
Formula: C6H11N5O
SMILES:   O(C)c1nc(nc(n1)N)NCC
InChI:   InChI=1/C6H11N5O/c1-3-8-5-9-4(7)10-6(11-5)12-2/h3H2,1-2H3,(H3,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-67.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.188 g/mol  logS: -2.15035  SlogP: -0.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224175  Sterimol/B1: 2.37463  Sterimol/B2: 2.37593  Sterimol/B3: 2.93296
  Sterimol/B4: 5.23536  Sterimol/L: 12.8416 
 
 Surface and Volume Properties
  Accessible surface: 381.895  Positive charged surface: 313.865  Negative charged surface: 68.0301  Volume: 159.75
  Hydrophobic surface: 186.164  Hydrophilic surface: 195.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.