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PUBCHEM-ZINC06090879

 MMsINC code: MMs03536838
Type: Neutral
Formula: C4H6N4O3
SMILES:   O=C1NC(=O)N(O)C(N)=C1N
InChI:   InChI=1/C4H6N4O3/c5-1-2(6)8(11)4(10)7-3(1)9/h11H,5-6H2,(H,7,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.117 g/mol  logS: -0.01947  SlogP: -1.9861  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.71223e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.09861  Sterimol/B3: 4.0222
  Sterimol/B4: 4.45407  Sterimol/L: 9.02027 
 
 Surface and Volume Properties
  Accessible surface: 288.224  Positive charged surface: 182.095  Negative charged surface: 106.129  Volume: 120.25
  Hydrophobic surface: 9.24699  Hydrophilic surface: 278.97701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.