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PUBCHEM-ZINC04085853

 MMsINC code: MMs03089034
Type: Neutral
Formula: C6H8N4O3
SMILES:   O=C1NC(=O)NC(NCC)=C1N=O
InChI:   InChI=1/C6H8N4O3/c1-2-7-4-3(10-13)5(11)9-6(12)8-4/h2H2,1H3,(H3,7,8,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.97794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.155 g/mol  logS: -1.35493  SlogP: -0.6292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249598  Sterimol/B1: 2.424  Sterimol/B2: 2.47054  Sterimol/B3: 4.73345
  Sterimol/B4: 4.73967  Sterimol/L: 11.1175 
 
 Surface and Volume Properties
  Accessible surface: 352.134  Positive charged surface: 201.071  Negative charged surface: 151.063  Volume: 150
  Hydrophobic surface: 149.139  Hydrophilic surface: 202.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.