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CHEMBLOCK-ZINC04623615

 MMsINC code: MMs00563888
Type: Neutral
Formula: C12H17FN4O2
SMILES:   Fc1cc([N+](=O)[O-])c(N)cc1N1CC(NC(C1)C)C
InChI:   InChI=1/C12H17FN4O2/c1-7-5-16(6-8(2)15-7)11-4-10(14)12(17(18)19)3-9(11)13/h3-4,7-8,15H,5-6,14H2,1-2H3/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.292 g/mol  logS: -2.68858  SlogP: 1.5027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160144  Sterimol/B1: 2.33618  Sterimol/B2: 4.01531  Sterimol/B3: 4.52015
  Sterimol/B4: 7.29653  Sterimol/L: 13.3883 
 
 Surface and Volume Properties
  Accessible surface: 476.193  Positive charged surface: 291.074  Negative charged surface: 185.119  Volume: 242.5
  Hydrophobic surface: 284.962  Hydrophilic surface: 191.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00563889
CHEMBLOCK-ZINC04623615