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NCID-ZINC05893032

 MMsINC code: MMs02511027
Type: Neutral
Formula: C16H18N6O3
SMILES:   O1C(CO)C(N=[N+]=[N-])CC1N1C=C(Cc2ccccc2)C(=NC1=O)N
InChI:   InChI=1/C16H18N6O3/c17-15-11(6-10-4-2-1-3-5-10)8-22(16(24)19-15)14-7-12(20-21-18)13(9-23)25-14/h1-5,8,12-14,23H,6-7,9H2,(H2,17,19,24)/t12-,13+,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.359 g/mol  logS: -2.68434  SlogP: 1.69197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107134  Sterimol/B1: 2.88716  Sterimol/B2: 3.7303  Sterimol/B3: 3.73295
  Sterimol/B4: 6.5205  Sterimol/L: 15.8004 
 
 Surface and Volume Properties
  Accessible surface: 577.127  Positive charged surface: 336.654  Negative charged surface: 240.473  Volume: 306.875
  Hydrophobic surface: 333.633  Hydrophilic surface: 243.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.