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PUBCHEM-ZINC03789465

 MMsINC code: MMs03076227
Type: Neutral
Formula: C19H23FN4O3
SMILES:   Fc1c(N2CC(NC(C2)C)C)cc2N(C=C(C(O)=O)C(=O)c2c1N)C1CC1
InChI:   InChI=1/C19H23FN4O3/c1-9-6-23(7-10(2)22-9)14-5-13-15(17(21)16(14)20)18(25)12(19(26)27)8-24(13)11-3-4-11/h5,8-11,22H,3-4,6-7,21H2,1-2H3,(H,26,27)/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.416 g/mol  logS: -3.10989  SlogP: 1.7281  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0956245  Sterimol/B1: 2.48199  Sterimol/B2: 4.21688  Sterimol/B3: 5.86982
  Sterimol/B4: 7.17494  Sterimol/L: 15.8675 
 
 Surface and Volume Properties
  Accessible surface: 597.587  Positive charged surface: 412.929  Negative charged surface: 184.658  Volume: 342
  Hydrophobic surface: 325.206  Hydrophilic surface: 272.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.