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CHEMBLOCK-ZINC04359177

 MMsINC code: MMs00549233
Type: Neutral
Formula: C20H21N5O4
SMILES:   O(C)c1ccccc1Nc1nc(nc(C)c1[N+](=O)[O-])Nc1ccc(OCC)cc1
InChI:   InChI=1/C20H21N5O4/c1-4-29-15-11-9-14(10-12-15)22-20-21-13(2)18(25(26)27)19(24-20)23-16-7-5-6-8-17(16)28-3/h5-12H,4H2,1-3H3,(H2,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.419 g/mol  logS: -5.97297  SlogP: 4.58772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227977  Sterimol/B1: 3.08484  Sterimol/B2: 3.87731  Sterimol/B3: 5.11633
  Sterimol/B4: 6.04104  Sterimol/L: 19.8614 
 
 Surface and Volume Properties
  Accessible surface: 681.69  Positive charged surface: 431.818  Negative charged surface: 249.872  Volume: 364.25
  Hydrophobic surface: 524.486  Hydrophilic surface: 157.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.