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CHEMBLOCK-ZINC04125317

 MMsINC code: MMs00542827
Type: Neutral
Formula: C5H8N4O3
SMILES:   OCCn1cnc([N+](=O)[O-])c1N
InChI:   InChI=1/C5H8N4O3/c6-4-5(9(11)12)7-3-8(4)1-2-10/h3,10H,1-2,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.144 g/mol  logS: -0.8142  SlogP: -0.3678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086941  Sterimol/B1: 2.40113  Sterimol/B2: 2.74461  Sterimol/B3: 2.85726
  Sterimol/B4: 5.45955  Sterimol/L: 11.5555 
 
 Surface and Volume Properties
  Accessible surface: 335.331  Positive charged surface: 204.421  Negative charged surface: 130.91  Volume: 141.125
  Hydrophobic surface: 130.472  Hydrophilic surface: 204.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.