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PUBCHEM-ZINC02750071

 MMsINC code: MMs02916454
Type: Neutral
Formula: C11H14N2O3
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -1.23569  SlogP: 1.47967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785073  Sterimol/B1: 2.54549  Sterimol/B2: 3.40775  Sterimol/B3: 3.94717
  Sterimol/B4: 4.96125  Sterimol/L: 12.5566 
 
 Surface and Volume Properties
  Accessible surface: 412.343  Positive charged surface: 288.648  Negative charged surface: 123.695  Volume: 202.875
  Hydrophobic surface: 189.74  Hydrophilic surface: 222.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02916455
PUBCHEM-ZINC02750071