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ENAMINE-ZINC03354826

 MMsINC code: MMs01391993
Type: Neutral
Formula: C19H18N4O4
SMILES:   O=C1NC(C(C(=O)Nc2cc([N+](=O)[O-])ccc2)C(N1)=C)c1cc(ccc1)C
InChI:   InChI=1/C19H18N4O4/c1-11-5-3-6-13(9-11)17-16(12(2)20-19(25)22-17)18(24)21-14-7-4-8-15(10-14)23(26)27/h3-10,16-17H,2H2,1H3,(H,21,24)(H2,20,22,25)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.377 g/mol  logS: -5.09991  SlogP: 3.12122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107017  Sterimol/B1: 2.26446  Sterimol/B2: 3.21529  Sterimol/B3: 5.24959
  Sterimol/B4: 8.31528  Sterimol/L: 17.3647 
 
 Surface and Volume Properties
  Accessible surface: 603.992  Positive charged surface: 309.013  Negative charged surface: 294.978  Volume: 329.625
  Hydrophobic surface: 387.979  Hydrophilic surface: 216.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.