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PUBCHEM-ZINC05127962

 MMsINC code: MMs03206323
Type: Neutral
Formula: C9H12N2O3
SMILES:   OC(=O)c1cc(N)c(NCCO)cc1
InChI:   InChI=1/C9H12N2O3/c10-7-5-6(9(13)14)1-2-8(7)11-3-4-12/h1-2,5,11-12H,3-4,10H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.206 g/mol  logS: -0.66908  SlogP: 0.3712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215175  Sterimol/B1: 2.46313  Sterimol/B2: 2.54278  Sterimol/B3: 2.77962
  Sterimol/B4: 5.89741  Sterimol/L: 13.3505 
 
 Surface and Volume Properties
  Accessible surface: 394.828  Positive charged surface: 273.341  Negative charged surface: 121.486  Volume: 180.5
  Hydrophobic surface: 185.749  Hydrophilic surface: 209.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03206324
PUBCHEM-ZINC05127962