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PUBCHEM-ZINC01018001

 MMsINC code: MMs02758112
Type: Neutral
Formula: C11H12N2O3
SMILES:   O=C1N(Cc2c1cc(N)cc2)CCC(O)=O
InChI:   InChI=1/C11H12N2O3/c12-8-2-1-7-6-13(4-3-10(14)15)11(16)9(7)5-8/h1-2,5H,3-4,6,12H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -1.14606  SlogP: 0.9657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455777  Sterimol/B1: 2.80511  Sterimol/B2: 3.19633  Sterimol/B3: 3.2248
  Sterimol/B4: 4.82603  Sterimol/L: 14.6917 
 
 Surface and Volume Properties
  Accessible surface: 427.703  Positive charged surface: 277.865  Negative charged surface: 149.838  Volume: 200.5
  Hydrophobic surface: 222.715  Hydrophilic surface: 204.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02758113
PUBCHEM-ZINC01018001