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PUBCHEM-ZINC06905620

 MMsINC code: MMs03896252
Type: Neutral
Formula: C21H19N5O3
SMILES:   O=C1N(C)C(C(N2C1=NC(=NC2=O)NC(=O)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H19N5O3/c1-13(27)22-20-23-18-19(28)25(2)16(14-9-5-3-6-10-14)17(26(18)21(29)24-20)15-11-7-4-8-12-15/h3-12,16-17H,1-2H3,(H,22,24,27,29)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -4.81319  SlogP: 2.4582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31508  Sterimol/B1: 4.53408  Sterimol/B2: 5.01674  Sterimol/B3: 5.9607
  Sterimol/B4: 6.86671  Sterimol/L: 13.6609 
 
 Surface and Volume Properties
  Accessible surface: 597.314  Positive charged surface: 378.666  Negative charged surface: 218.648  Volume: 352.375
  Hydrophobic surface: 451.894  Hydrophilic surface: 145.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.