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CHEMBLOCK-ZINC04753788

 MMsINC code: MMs00577364
Type: Neutral
Formula: C9H13FN4
SMILES:   Fc1cnc(nc1NC)N1CCCC1
InChI:   InChI=1/C9H13FN4/c1-11-8-7(10)6-12-9(13-8)14-4-2-3-5-14/h6H,2-5H2,1H3,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.229 g/mol  logS: -1.77197  SlogP: 1.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553323  Sterimol/B1: 1.969  Sterimol/B2: 2.85271  Sterimol/B3: 3.15672
  Sterimol/B4: 6.83248  Sterimol/L: 11.7019 
 
 Surface and Volume Properties
  Accessible surface: 400.354  Positive charged surface: 333.539  Negative charged surface: 66.815  Volume: 187
  Hydrophobic surface: 338.563  Hydrophilic surface: 61.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.