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PUBCHEM-ZINC01749220

 MMsINC code: MMs02819889
Type: Neutral
Formula: C7H11N3O2
SMILES:   O(CCOC)c1nc(N)ccn1
InChI:   InChI=1/C7H11N3O2/c1-11-4-5-12-7-9-3-2-6(8)10-7/h2-3H,4-5H2,1H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.12688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -1.11464  SlogP: 0.084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307522  Sterimol/B1: 2.32226  Sterimol/B2: 3.06509  Sterimol/B3: 3.36608
  Sterimol/B4: 5.00087  Sterimol/L: 12.8691 
 
 Surface and Volume Properties
  Accessible surface: 386.924  Positive charged surface: 324.942  Negative charged surface: 61.9818  Volume: 161.875
  Hydrophobic surface: 259.653  Hydrophilic surface: 127.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.