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APOLLO-ZINC01641355

 MMsINC code: MMs00049660
Type: Neutral
Formula: C5H4FN5
SMILES:   Fc1nc(N)c2nc[nH]c2n1
InChI:   InChI=1/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.12 g/mol  logS: -2.4008  SlogP: 0.0742  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.09263e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09892  Sterimol/B3: 2.94034
  Sterimol/B4: 5.36634  Sterimol/L: 8.94038 
 
 Surface and Volume Properties
  Accessible surface: 296.276  Positive charged surface: 199.091  Negative charged surface: 97.1852  Volume: 120
  Hydrophobic surface: 115.076  Hydrophilic surface: 181.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.