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CHEMBRIDGE-ZINC03879992

 MMsINC code: MMs00756270
Type: Neutral
Formula: C17H18FN3O2
SMILES:   Fc1cc(ccc1)CN1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H18FN3O2/c18-15-3-1-2-14(12-15)13-19-8-10-20(11-9-19)16-4-6-17(7-5-16)21(22)23/h1-7,12H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.348 g/mol  logS: -4.21213  SlogP: 3.3225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080172  Sterimol/B1: 2.4209  Sterimol/B2: 3.30987  Sterimol/B3: 4.52842
  Sterimol/B4: 6.18997  Sterimol/L: 16.7331 
 
 Surface and Volume Properties
  Accessible surface: 542.879  Positive charged surface: 304.145  Negative charged surface: 238.734  Volume: 290.5
  Hydrophobic surface: 442.589  Hydrophilic surface: 100.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00756271
CHEMBRIDGE-ZINC03879992