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NCID-ZINC05800857

 MMsINC code: MMs02497704
Type: Neutral
Formula: C11H13N7O3
SMILES:   O=C1N=CNc2n(ncc12)Cc1n(nnc1)COCCO
InChI:   InChI=1/C11H13N7O3/c19-1-2-21-7-18-8(3-14-16-18)5-17-10-9(4-15-17)11(20)13-6-12-10/h3-4,6,19H,1-2,5,7H2,(H,12,13,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.271 g/mol  logS: -0.14577  SlogP: -0.3839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078178  Sterimol/B1: 2.17663  Sterimol/B2: 3.15212  Sterimol/B3: 4.1661
  Sterimol/B4: 7.09644  Sterimol/L: 15.474 
 
 Surface and Volume Properties
  Accessible surface: 513.122  Positive charged surface: 353.211  Negative charged surface: 159.911  Volume: 248.375
  Hydrophobic surface: 255.861  Hydrophilic surface: 257.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.