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NCID-ZINC05808547

 MMsINC code: MMs02498597
Type: Neutral
Formula: C18H15N7O2
SMILES:   O=C1N(N=C(c2c1cccc2)c1ccccc1)CC1=NC(NC(=O)NN1)=N
InChI:   InChI=1/C18H15N7O2/c19-17-20-14(22-23-18(27)21-17)10-25-16(26)13-9-5-4-8-12(13)15(24-25)11-6-2-1-3-7-11/h1-9H,10H2,(H4,19,20,21,22,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.365 g/mol  logS: -5.03928  SlogP: 1.04547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137359  Sterimol/B1: 1.99296  Sterimol/B2: 2.8433  Sterimol/B3: 6.21637
  Sterimol/B4: 9.0026  Sterimol/L: 15.3602 
 
 Surface and Volume Properties
  Accessible surface: 594.345  Positive charged surface: 353.119  Negative charged surface: 241.226  Volume: 319.75
  Hydrophobic surface: 343.151  Hydrophilic surface: 251.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.