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PUBCHEM-ZINC05800974

 MMsINC code: MMs03392298
Type: Neutral
Formula: C18H19N5O
SMILES:   O(C)c1ccc(cc1)C1CCc2nc3nc(nc(N)c3cc2C1)N
InChI:   InChI=1/C18H19N5O/c1-24-13-5-2-10(3-6-13)11-4-7-15-12(8-11)9-14-16(19)22-18(20)23-17(14)21-15/h2-3,5-6,9,11H,4,7-8H2,1H3,(H4,19,20,21,22,23)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.384 g/mol  logS: -5.10945  SlogP: 2.47024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492397  Sterimol/B1: 2.27543  Sterimol/B2: 3.74321  Sterimol/B3: 4.91201
  Sterimol/B4: 5.71075  Sterimol/L: 18.9652 
 
 Surface and Volume Properties
  Accessible surface: 567.966  Positive charged surface: 406.558  Negative charged surface: 156.28  Volume: 305
  Hydrophobic surface: 356.675  Hydrophilic surface: 211.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.