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PUBCHEM-ZINC01620141

 MMsINC code: MMs02816449
Type: Neutral
Formula: C6H9N3O4
SMILES:   O(CCO)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C6H9N3O4/c10-3-4-13-5-8-2-1-7-6(8)9(11)12/h1-2,10H,3-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.155 g/mol  logS: -0.92068  SlogP: 0.0241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040914  Sterimol/B1: 2.49895  Sterimol/B2: 2.52434  Sterimol/B3: 2.81622
  Sterimol/B4: 6.28891  Sterimol/L: 12.0097 
 
 Surface and Volume Properties
  Accessible surface: 377.99  Positive charged surface: 244.249  Negative charged surface: 133.741  Volume: 157.125
  Hydrophobic surface: 187.484  Hydrophilic surface: 190.506
 
 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.