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ASINEX-ZINC04363622

 MMsINC code: MMs00327299
Type: Neutral
Formula: C20H18N4O4
SMILES:   O=C1N(C(=O)C2N3N(CCC3)C(C12)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H18N4O4/c25-19-16-17(13-5-2-1-3-6-13)21-11-4-12-22(21)18(16)20(26)23(19)14-7-9-15(10-8-14)24(27)28/h1-3,5-10,16-18H,4,11-12H2/t16-,17+,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.318 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: 0.0758467  Sterimol/B1: 2.24315  Sterimol/B2: 2.63063  Sterimol/B3: 5.18725
  Sterimol/B4: 8.60572  Sterimol/L: 16.1271 
 
 Surface and Volume Properties
  Accessible surface: 577.529  Positive charged surface: 306.21  Negative charged surface: 271.319  Volume: 333
  Hydrophobic surface: 430.109  Hydrophilic surface: 147.42
 
 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.