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PUBCHEM-ZINC00066620

 MMsINC code: MMs02631329
Type: Neutral
Formula: C11H17N3O
SMILES:   O1CCN(CC1)c1ncc(cn1)CCC
InChI:   InChI=1/C11H17N3O/c1-2-3-10-8-12-11(13-9-10)14-4-6-15-7-5-14/h8-9H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.277 g/mol  logS: -2.29928  SlogP: 1.26567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520016  Sterimol/B1: 2.42603  Sterimol/B2: 3.4673  Sterimol/B3: 3.7073
  Sterimol/B4: 3.78436  Sterimol/L: 13.9252 
 
 Surface and Volume Properties
  Accessible surface: 439.791  Positive charged surface: 375.202  Negative charged surface: 64.589  Volume: 212.625
  Hydrophobic surface: 370.301  Hydrophilic surface: 69.49
 
 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.