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PUBCHEM-ZINC06067190

 MMsINC code: MMs03520126
Type: Neutral
Formula: C4H8N4O2
SMILES:   OC(=O)C(N)(CN=[N+]=[N-])C
InChI:   InChI=1/C4H8N4O2/c1-4(5,3(9)10)2-7-8-6/h2,5H2,1H3,(H,9,10)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.134 g/mol  logS: 0.22893  SlogP: 0.0987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.319872  Sterimol/B1: 1.99367  Sterimol/B2: 3.34851  Sterimol/B3: 3.54346
  Sterimol/B4: 4.4734  Sterimol/L: 10.3665 
 
 Surface and Volume Properties
  Accessible surface: 311.334  Positive charged surface: 168.69  Negative charged surface: 142.644  Volume: 125
  Hydrophobic surface: 80.5004  Hydrophilic surface: 230.8336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.