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PUBCHEM-ZINC00346493

 MMsINC code: MMs02660416
Type: Neutral
Formula: C11H16N4O2
SMILES:   O(CC)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C11H16N4O2/c1-2-17-11(16)15-8-6-14(7-9-15)10-12-4-3-5-13-10/h3-5H,2,6-9H2,1H3

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Potential Energy
Epot(MMFF94)=49.9725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.275 g/mol  logS: -1.43634  SlogP: 0.7551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608858  Sterimol/B1: 2.64011  Sterimol/B2: 2.66609  Sterimol/B3: 4.20729
  Sterimol/B4: 5.42518  Sterimol/L: 15.6317 
 
 Surface and Volume Properties
  Accessible surface: 468.958  Positive charged surface: 391.18  Negative charged surface: 77.7772  Volume: 229.125
  Hydrophobic surface: 379.592  Hydrophilic surface: 89.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.