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APOLLO-ZINC00152557

 MMsINC code: MMs00043732
Type: Neutral
Formula: C11H16N2O3
SMILES:   Oc1c(N)cc(cc1N)CCC(OCC)=O
InChI:   InChI=1/C11H16N2O3/c1-2-16-10(14)4-3-7-5-8(12)11(15)9(13)6-7/h5-6,15H,2-4,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -1.11702  SlogP: 1.05227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.047337  Sterimol/B1: 2.1015  Sterimol/B2: 4.34702  Sterimol/B3: 4.56277
  Sterimol/B4: 4.56388  Sterimol/L: 15.5589 
 
 Surface and Volume Properties
  Accessible surface: 466.172  Positive charged surface: 341.034  Negative charged surface: 125.138  Volume: 216.5
  Hydrophobic surface: 246.183  Hydrophilic surface: 219.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.