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KEYORGANICS-ZINC01394113

 MMsINC code: MMs02101890
Type: Neutral
Formula: C12H17N3
SMILES:   n1c(c2CCCc2nc1N1CCCC1)C
InChI:   InChI=1/C12H17N3/c1-9-10-5-4-6-11(10)14-12(13-9)15-7-2-3-8-15/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.289 g/mol  logS: -2.25625  SlogP: 1.87386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575508  Sterimol/B1: 2.03028  Sterimol/B2: 2.67027  Sterimol/B3: 3.26924
  Sterimol/B4: 7.08229  Sterimol/L: 12.6961 
 
 Surface and Volume Properties
  Accessible surface: 434.665  Positive charged surface: 342.252  Negative charged surface: 92.4134  Volume: 212.5
  Hydrophobic surface: 397.073  Hydrophilic surface: 37.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.