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ENAMINE-ZINC05072039

 MMsINC code: MMs01583206
Type: Neutral
Formula: C22H17N5O
SMILES:   O=C1NC(C(=C(N1)c1ccccc1)c1[nH]c2c(n1)cccc2)c1ncccc1
InChI:   InChI=1/C22H17N5O/c28-22-26-19(14-8-2-1-3-9-14)18(20(27-22)17-12-6-7-13-23-17)21-24-15-10-4-5-11-16(15)25-21/h1-13,20H,(H,24,25)(H2,26,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.412 g/mol  logS: -4.78413  SlogP: 3.9758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24347  Sterimol/B1: 3.25345  Sterimol/B2: 4.03148  Sterimol/B3: 4.52233
  Sterimol/B4: 9.13461  Sterimol/L: 12.6073 
 
 Surface and Volume Properties
  Accessible surface: 608.458  Positive charged surface: 370.475  Negative charged surface: 237.983  Volume: 346.25
  Hydrophobic surface: 487.266  Hydrophilic surface: 121.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.