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PUBCHEM-ZINC02077973

 MMsINC code: MMs02870141
Type: Neutral
Formula: C18H20N6O5
SMILES:   O(CCc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ncnc2n(cnc12)CCCCO
InChI:   InChI=1/C18H20N6O5/c25-9-2-1-8-23-12-21-15-16(19-11-20-17(15)23)22-18(26)29-10-7-13-3-5-14(6-4-13)24(27)28/h3-6,11-12,25H,1-2,7-10H2,(H,19,20,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.395 g/mol  logS: -4.77672  SlogP: 2.56457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273814  Sterimol/B1: 3.35465  Sterimol/B2: 3.49379  Sterimol/B3: 4.20269
  Sterimol/B4: 5.01511  Sterimol/L: 23.993 
 
 Surface and Volume Properties
  Accessible surface: 698.588  Positive charged surface: 468.259  Negative charged surface: 230.329  Volume: 356.375
  Hydrophobic surface: 417.623  Hydrophilic surface: 280.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.