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CHEMSTAR-ZINC04545829

 MMsINC code: MMs01117224
Type: Neutral
Formula: C20H18N4O4
SMILES:   O=C1N(C(=O)C2N3N(CCC3)C(C12)c1ccccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C20H18N4O4/c25-19-16-17(13-6-2-1-3-7-13)21-10-5-11-22(21)18(16)20(26)23(19)14-8-4-9-15(12-14)24(27)28/h1-4,6-9,12,16-18H,5,10-11H2/t16-,17+,18+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.388 g/mol  logS: -4.26501  SlogP: 2.2259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207221  Sterimol/B1: 2.49229  Sterimol/B2: 4.54046  Sterimol/B3: 4.67246
  Sterimol/B4: 9.14538  Sterimol/L: 14.2763 
 
 Surface and Volume Properties
  Accessible surface: 578.718  Positive charged surface: 323.73  Negative charged surface: 254.988  Volume: 333.75
  Hydrophobic surface: 436.431  Hydrophilic surface: 142.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.