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PUBCHEM-ZINC06488499

 MMsINC code: MMs03763235
Type: Ionized
Formula: C11H14N3O3-
SMILES:   O1C(CN(CC1C)c1nc(cnc1)C(=O)[O-])C
InChI:   InChI=1/C11H15N3O3/c1-7-5-14(6-8(2)17-7)10-4-12-3-9(13-10)11(15)16/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)/p-1/t7-,8+

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Potential Energy
Epot(MMFF94)=91.7799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.251 g/mol  logS: -0.43594  SlogP: -0.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554052  Sterimol/B1: 2.26011  Sterimol/B2: 3.0212  Sterimol/B3: 3.09466
  Sterimol/B4: 7.09785  Sterimol/L: 13.3831 
 
 Surface and Volume Properties
  Accessible surface: 447.087  Positive charged surface: 309.406  Negative charged surface: 137.682  Volume: 218.875
  Hydrophobic surface: 269.589  Hydrophilic surface: 177.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03763234
PUBCHEM-ZINC06488499