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ENAMINE-ZINC03354897

 MMsINC code: MMs01392047
Type: Neutral
Formula: C18H16N4O4
SMILES:   O=C1NC(C(C(=O)Nc2cc([N+](=O)[O-])ccc2)C(N1)=C)c1ccccc1
InChI:   InChI=1/C18H16N4O4/c1-11-15(16(21-18(24)19-11)12-6-3-2-4-7-12)17(23)20-13-8-5-9-14(10-13)22(25)26/h2-10,15-16H,1H2,(H,20,23)(H2,19,21,24)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.35 g/mol  logS: -4.62599  SlogP: 2.8128  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0864404  Sterimol/B1: 2.51065  Sterimol/B2: 2.53579  Sterimol/B3: 6.18737
  Sterimol/B4: 6.64927  Sterimol/L: 17.5752 
 
 Surface and Volume Properties
  Accessible surface: 572.111  Positive charged surface: 286.548  Negative charged surface: 285.563  Volume: 313.875
  Hydrophobic surface: 353.701  Hydrophilic surface: 218.41
 
 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.