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PUBCHEM-ZINC06521446

 MMsINC code: MMs03779833
Type: Neutral
Formula: C17H19N5O4
SMILES:   O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C17H19N5O4/c1-11-8-21(15-7-13(19-20-18)14(10-23)26-15)17(25)22(16(11)24)9-12-5-3-2-4-6-12/h2-6,8,13-15,23H,7,9-10H2,1H3/t13-,14+,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.37 g/mol  logS: -2.32348  SlogP: 2.4072  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15947  Sterimol/B1: 2.33811  Sterimol/B2: 3.176  Sterimol/B3: 5.99996
  Sterimol/B4: 8.34849  Sterimol/L: 15.6915 
 
 Surface and Volume Properties
  Accessible surface: 602.983  Positive charged surface: 349.556  Negative charged surface: 253.427  Volume: 321.75
  Hydrophobic surface: 398.713  Hydrophilic surface: 204.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.