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CHEMBLOCK-ZINC04783903

 MMsINC code: MMs00579545
Type: Neutral
Formula: C3H8N4O2
SMILES:   O=[N+]([O-])\N=C(\NCC)/N
InChI:   InChI=1/C3H8N4O2/c1-2-5-3(4)6-7(8)9/h2H2,1H3,(H3,4,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.8442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.123 g/mol  logS: -1.00493  SlogP: -0.8977  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0850645  Sterimol/B1: 2.83317  Sterimol/B2: 2.86301  Sterimol/B3: 2.98541
  Sterimol/B4: 4.61068  Sterimol/L: 9.38538 
 
 Surface and Volume Properties
  Accessible surface: 301.95  Positive charged surface: 164.768  Negative charged surface: 137.182  Volume: 113.375
  Hydrophobic surface: 92.8628  Hydrophilic surface: 209.0872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.