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PUBCHEM-ZINC05116863

 MMsINC code: MMs03204523
Type: Neutral
Formula: C11H20N4O2
SMILES:   OC(=O)C(N)CCCCNCCc1[nH]cnc1
InChI:   InChI=1/C11H20N4O2/c12-10(11(16)17)3-1-2-5-13-6-4-9-7-14-8-15-9/h7-8,10,13H,1-6,12H2,(H,14,15)(H,16,17)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.307 g/mol  logS: -0.2365  SlogP: 0.12397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355546  Sterimol/B1: 2.61695  Sterimol/B2: 2.81711  Sterimol/B3: 3.60155
  Sterimol/B4: 4.46066  Sterimol/L: 17.8091 
 
 Surface and Volume Properties
  Accessible surface: 514.982  Positive charged surface: 418.15  Negative charged surface: 96.8321  Volume: 241.75
  Hydrophobic surface: 303.221  Hydrophilic surface: 211.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs03204524
PUBCHEM-ZINC05116863