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PUBCHEM-ZINC06025789

 MMsINC code: MMs03500767
Type: Neutral
Formula: C18H19N5O3
SMILES:   OCC(NC(=O)c1[nH]cnc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C18H19N5O3/c24-9-16(22-17(25)14-7-19-10-20-14)18(26)23-6-5-12-11-3-1-2-4-13(11)21-15(12)8-23/h1-4,7,10,16,21,24H,5-6,8-9H2,(H,19,20)(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.382 g/mol  logS: -2.54678  SlogP: 0.83297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100989  Sterimol/B1: 2.10492  Sterimol/B2: 4.3401  Sterimol/B3: 4.62429
  Sterimol/B4: 6.5116  Sterimol/L: 18.1801 
 
 Surface and Volume Properties
  Accessible surface: 601.612  Positive charged surface: 413.753  Negative charged surface: 182.015  Volume: 324.875
  Hydrophobic surface: 413.195  Hydrophilic surface: 188.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.