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COMGENEX-ZINC06663667

 MMsINC code: MMs01176808
Type: Neutral
Formula: C18H24N4O3
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)C(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H24N4O3/c1-17(2,3)14-11-15(21(20-14)18(4,5)6)19-16(23)12-7-9-13(10-8-12)22(24)25/h7-11H,1-6H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -4.68674  SlogP: 4.4076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585015  Sterimol/B1: 2.2308  Sterimol/B2: 2.66329  Sterimol/B3: 5.01741
  Sterimol/B4: 8.14818  Sterimol/L: 17.1875 
 
 Surface and Volume Properties
  Accessible surface: 605.71  Positive charged surface: 333.715  Negative charged surface: 271.995  Volume: 332.25
  Hydrophobic surface: 389.078  Hydrophilic surface: 216.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.