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PUBCHEM-ZINC06045011

 MMsINC code: MMs03511491
Type: Neutral
Formula: C12H16N2O2
SMILES:   OC(=O)C1N(CCC1)Cc1ccncc1C
InChI:   InChI=1/C12H16N2O2/c1-9-7-13-5-4-10(9)8-14-6-2-3-11(14)12(15)16/h4-5,7,11H,2-3,6,8H2,1H3,(H,15,16)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.272 g/mol  logS: -0.70688  SlogP: 1.70542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19158  Sterimol/B1: 2.48757  Sterimol/B2: 2.62677  Sterimol/B3: 4.67433
  Sterimol/B4: 6.12488  Sterimol/L: 11.4594 
 
 Surface and Volume Properties
  Accessible surface: 425.518  Positive charged surface: 314.382  Negative charged surface: 111.136  Volume: 217.375
  Hydrophobic surface: 328.124  Hydrophilic surface: 97.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.