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PUBCHEM-ZINC06554234

 MMsINC code: MMs03793225
Type: Neutral
Formula: C18H16N6O3
SMILES:   OCC(NC(=O)c1cc2[nH]cnc2cc1)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C18H16N6O3/c25-8-15(17(27)24-18-22-12-3-1-2-4-13(12)23-18)21-16(26)10-5-6-11-14(7-10)20-9-19-11/h1-7,9,15,25H,8H2,(H,19,20)(H,21,26)(H2,22,23,24,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.365 g/mol  logS: -4.76604  SlogP: 1.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269782  Sterimol/B1: 2.40654  Sterimol/B2: 2.81076  Sterimol/B3: 4.16711
  Sterimol/B4: 7.05149  Sterimol/L: 20.6564 
 
 Surface and Volume Properties
  Accessible surface: 625.786  Positive charged surface: 390.32  Negative charged surface: 235.466  Volume: 325.25
  Hydrophobic surface: 396.909  Hydrophilic surface: 228.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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.