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CHEMDIV-ZINC00523860

 MMsINC code: MMs00854471
Type: Neutral
Formula: C19H20FN5
SMILES:   Fc1ccc(cc1)C1Nc2n(nc(n2)N)C(C1)c1ccc(cc1)CC
InChI:   InChI=1/C19H20FN5/c1-2-12-3-5-14(6-4-12)17-11-16(13-7-9-15(20)10-8-13)22-19-23-18(21)24-25(17)19/h3-10,16-17H,2,11H2,1H3,(H3,21,22,23,24)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.402 g/mol  logS: -5.76874  SlogP: 3.89907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107601  Sterimol/B1: 3.28379  Sterimol/B2: 3.57336  Sterimol/B3: 4.78624
  Sterimol/B4: 8.07417  Sterimol/L: 16.8006 
 
 Surface and Volume Properties
  Accessible surface: 599.628  Positive charged surface: 375.626  Negative charged surface: 224.002  Volume: 323
  Hydrophobic surface: 428.526  Hydrophilic surface: 171.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.