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PUBCHEM-ZINC06547666

 MMsINC code: MMs03790842
Type: Neutral
Formula: C9H12N2O2
SMILES:   OC(=O)C(N)Cc1ncccc1C
InChI:   InChI=1/C9H12N2O2/c1-6-3-2-4-11-8(6)5-7(10)9(12)13/h2-4,7H,5,10H2,1H3,(H,12,13)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.207 g/mol  logS: -0.16236  SlogP: 0.34439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108102  Sterimol/B1: 2.17333  Sterimol/B2: 2.4211  Sterimol/B3: 3.82561
  Sterimol/B4: 6.33536  Sterimol/L: 11.7667 
 
 Surface and Volume Properties
  Accessible surface: 371.871  Positive charged surface: 244.944  Negative charged surface: 126.927  Volume: 172.75
  Hydrophobic surface: 231.35  Hydrophilic surface: 140.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03790843
PUBCHEM-ZINC06547666