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PUBCHEM-ZINC06092219

 MMsINC code: MMs03538322
Type: Ionized
Formula: C9H13FN3+
SMILES:   Fc1cccnc1N1CC[NH2+]CC1
InChI:   InChI=1/C9H12FN3/c10-8-2-1-3-12-9(8)13-6-4-11-5-7-13/h1-3,11H,4-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.222 g/mol  logS: -0.55178  SlogP: -0.3959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801334  Sterimol/B1: 2.92466  Sterimol/B2: 3.5324  Sterimol/B3: 3.57324
  Sterimol/B4: 4.10669  Sterimol/L: 11.5869 
 
 Surface and Volume Properties
  Accessible surface: 375.078  Positive charged surface: 308.658  Negative charged surface: 66.4203  Volume: 178
  Hydrophobic surface: 295.066  Hydrophilic surface: 80.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03538321
PUBCHEM-ZINC06092219