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PUBCHEM-ZINC06256341

 MMsINC code: MMs03641809
Type: Neutral
Formula: C17H16FN3
SMILES:   Fc1cc2c3c([nH]c2cc1)C(NCC3)c1ncc(cc1)C
InChI:   InChI=1/C17H16FN3/c1-10-2-4-15(20-9-10)17-16-12(6-7-19-17)13-8-11(18)3-5-14(13)21-16/h2-5,8-9,17,19,21H,6-7H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.334 g/mol  logS: -2.8702  SlogP: 3.34099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639465  Sterimol/B1: 2.48854  Sterimol/B2: 3.52616  Sterimol/B3: 4.01103
  Sterimol/B4: 7.23134  Sterimol/L: 14.9163 
 
 Surface and Volume Properties
  Accessible surface: 506.108  Positive charged surface: 328.866  Negative charged surface: 172.087  Volume: 270.125
  Hydrophobic surface: 471.549  Hydrophilic surface: 34.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03641810
PUBCHEM-ZINC06256341