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PUBCHEM-ZINC02750071

 MMsINC code: MMs02916455
Type: Ionized
Formula: C11H13N2O3-
SMILES:   O1Cc2nc(N)c(cc2CC1(C)C)C(=O)[O-]
InChI:   InChI=1/C11H14N2O3/c1-11(2)4-6-3-7(10(14)15)9(12)13-8(6)5-16-11/h3H,4-5H2,1-2H3,(H2,12,13)(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.236 g/mol  logS: -1.49614  SlogP: 0.14497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906633  Sterimol/B1: 2.56977  Sterimol/B2: 4.03894  Sterimol/B3: 4.06112
  Sterimol/B4: 4.62667  Sterimol/L: 12.6796 
 
 Surface and Volume Properties
  Accessible surface: 407.784  Positive charged surface: 262.921  Negative charged surface: 144.863  Volume: 204.875
  Hydrophobic surface: 200.799  Hydrophilic surface: 206.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02916454
PUBCHEM-ZINC02750071