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NCID-ZINC04085865

 MMsINC code: MMs02382498
Type: Neutral
Formula: C5H6N4O2
SMILES:   O=C1NC(=NC(N)=C1N=O)C
InChI:   InChI=1/C5H6N4O2/c1-2-7-4(6)3(9-11)5(10)8-2/h1H3,(H3,6,7,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.129 g/mol  logS: -1.21305  SlogP: -0.5712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216305  Sterimol/B1: 2.11182  Sterimol/B2: 2.51343  Sterimol/B3: 3.73146
  Sterimol/B4: 4.91393  Sterimol/L: 9.59847 
 
 Surface and Volume Properties
  Accessible surface: 311.328  Positive charged surface: 179.147  Negative charged surface: 132.181  Volume: 126.125
  Hydrophobic surface: 140.096  Hydrophilic surface: 171.232
 
 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.