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PUBCHEM-ZINC05116101

 MMsINC code: MMs03203885
Type: Neutral
Formula: C7H11N3O3
SMILES:   OCCn1c([N+](=O)[O-])c(nc1C)C
InChI:   InChI=1/C7H11N3O3/c1-5-7(10(12)13)9(3-4-11)6(2)8-5/h11H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.183 g/mol  logS: -1.08774  SlogP: 0.66684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121256  Sterimol/B1: 2.28544  Sterimol/B2: 3.71994  Sterimol/B3: 4.62824
  Sterimol/B4: 4.92999  Sterimol/L: 10.7741 
 
 Surface and Volume Properties
  Accessible surface: 371.528  Positive charged surface: 215.601  Negative charged surface: 155.927  Volume: 167.625
  Hydrophobic surface: 232.267  Hydrophilic surface: 139.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.