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PUBCHEM-ZINC03870755

 MMsINC code: MMs03079858
Type: Ionized
Formula: C11H16N2O3
SMILES:   OC1C([O-])C([NH2+]C1CO)c1ccc(N)cc1
InChI:   InChI=1/C11H15N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-15H,5,12H2/q-1/p+1/t8-,9+,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -0.43461  SlogP: -1.4967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156638  Sterimol/B1: 2.51225  Sterimol/B2: 4.27908  Sterimol/B3: 4.59207
  Sterimol/B4: 5.18222  Sterimol/L: 13.1316 
 
 Surface and Volume Properties
  Accessible surface: 433.245  Positive charged surface: 296.281  Negative charged surface: 136.963  Volume: 215.125
  Hydrophobic surface: 231.091  Hydrophilic surface: 202.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03079857
PUBCHEM-ZINC03870755