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PUBCHEM-ZINC06093470

 MMsINC code: MMs03539703
Type: Neutral
Formula: C11H13FN2
SMILES:   Fc1ncc(cc1)C1C2NC(C1)CC2
InChI:   InChI=1/C11H13FN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.237 g/mol  logS: -1.3125  SlogP: 1.8286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146738  Sterimol/B1: 2.51464  Sterimol/B2: 3.37929  Sterimol/B3: 3.69477
  Sterimol/B4: 4.51955  Sterimol/L: 12.0817 
 
 Surface and Volume Properties
  Accessible surface: 373.122  Positive charged surface: 249.733  Negative charged surface: 123.389  Volume: 187.75
  Hydrophobic surface: 316.703  Hydrophilic surface: 56.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03539704
PUBCHEM-ZINC06093470