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ENAMINE-ZINC03256327

 MMsINC code: MMs01333688
Type: Neutral
Formula: C25H19N7
SMILES:   n12nnnc1NC(=CC2c1cn(nc1-c1ccccc1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H19N7/c1-4-10-18(11-5-1)22-16-23(32-25(26-22)27-29-30-32)21-17-31(20-14-8-3-9-15-20)28-24(21)19-12-6-2-7-13-19/h1-17,23H,(H,26,27,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.476 g/mol  logS: -6.43277  SlogP: 4.6773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242482  Sterimol/B1: 2.50963  Sterimol/B2: 4.29735  Sterimol/B3: 6.97916
  Sterimol/B4: 12.7089  Sterimol/L: 14.888 
 
 Surface and Volume Properties
  Accessible surface: 688.031  Positive charged surface: 317.462  Negative charged surface: 336.37  Volume: 397.625
  Hydrophobic surface: 589.697  Hydrophilic surface: 98.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.