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IFLAB-ZINC05250401

 MMsINC code: MMs02082033
Type: Neutral
Formula: C12H18N6
SMILES:   n1cnc2n(nnc2c1N1CCCCCC1)CC
InChI:   InChI=1/C12H18N6/c1-2-18-12-10(15-16-18)11(13-9-14-12)17-7-5-3-4-6-8-17/h9H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.318 g/mol  logS: -2.23983  SlogP: 1.888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582597  Sterimol/B1: 2.51713  Sterimol/B2: 3.36632  Sterimol/B3: 3.69189
  Sterimol/B4: 5.76208  Sterimol/L: 14.65 
 
 Surface and Volume Properties
  Accessible surface: 465.336  Positive charged surface: 361.174  Negative charged surface: 104.162  Volume: 241.625
  Hydrophobic surface: 335.361  Hydrophilic surface: 129.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.