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CHEMBRIDGE-ZINC03880039

 MMsINC code: MMs00756285
Type: Neutral
Formula: C18H20N4O6
SMILES:   O(C)c1cc(cc([N+](=O)[O-])c1O)CN1CCN(CC1)c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C18H20N4O6/c1-28-17-11-13(10-16(18(17)23)22(26)27)12-19-6-8-20(9-7-19)14-2-4-15(5-3-14)21(24)25/h2-5,10-11,23H,6-9,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.38 g/mol  logS: -4.39581  SlogP: 2.8058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101983  Sterimol/B1: 2.47738  Sterimol/B2: 3.74007  Sterimol/B3: 5.22044
  Sterimol/B4: 8.43524  Sterimol/L: 17.7828 
 
 Surface and Volume Properties
  Accessible surface: 623.595  Positive charged surface: 370.583  Negative charged surface: 253.012  Volume: 338.125
  Hydrophobic surface: 395.385  Hydrophilic surface: 228.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00756286
CHEMBRIDGE-ZINC03880039