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CHEMDIV-ZINC06810060

 MMsINC code: MMs01037705
Type: Neutral
Formula: C20H16N6O4
SMILES:   o1nc(nc1-c1ccc(cc1)C)-c1ccc(NC(=O)Cn2ncc([N+](=O)[O-])c2)cc1
InChI:   InChI=1/C20H16N6O4/c1-13-2-4-15(5-3-13)20-23-19(24-30-20)14-6-8-16(9-7-14)22-18(27)12-25-11-17(10-21-25)26(28)29/h2-11H,12H2,1H3,(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.386 g/mol  logS: -7.6282  SlogP: 3.72182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189659  Sterimol/B1: 3.49004  Sterimol/B2: 3.9268  Sterimol/B3: 4.11286
  Sterimol/B4: 4.45186  Sterimol/L: 23.4111 
 
 Surface and Volume Properties
  Accessible surface: 690.009  Positive charged surface: 366.708  Negative charged surface: 323.302  Volume: 359.5
  Hydrophobic surface: 483.2  Hydrophilic surface: 206.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.