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APOLLO-ZINC04334531

 MMsINC code: MMs00059074
Type: Neutral
Formula: C10H12FN3O2
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCNCC2)cc1
InChI:   InChI=1/C10H12FN3O2/c11-8-1-2-9(10(7-8)14(15)16)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2

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Potential Energy
Epot(MMFF94)=124.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.223 g/mol  logS: -2.31328  SlogP: 1.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169716  Sterimol/B1: 2.50555  Sterimol/B2: 3.55148  Sterimol/B3: 3.63112
  Sterimol/B4: 6.74929  Sterimol/L: 11.9709 
 
 Surface and Volume Properties
  Accessible surface: 396.305  Positive charged surface: 248.26  Negative charged surface: 148.045  Volume: 198.875
  Hydrophobic surface: 289.133  Hydrophilic surface: 107.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00059075
APOLLO-ZINC04334531