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IBS-ZINC00492802

 MMsINC code: MMs01738754
Type: Neutral
Formula: C9H9N7
SMILES:   n1n(c(cc1C)C)C1=Nn2nnnc2C=C1
InChI:   InChI=1/C9H9N7/c1-6-5-7(2)15(11-6)9-4-3-8-10-13-14-16(8)12-9/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.22 g/mol  logS: -1.03468  SlogP: 0.22314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146819  Sterimol/B1: 2.51204  Sterimol/B2: 2.51375  Sterimol/B3: 3.14007
  Sterimol/B4: 5.86429  Sterimol/L: 13.2643 
 
 Surface and Volume Properties
  Accessible surface: 409.548  Positive charged surface: 198.865  Negative charged surface: 177.365  Volume: 193.25
  Hydrophobic surface: 315.495  Hydrophilic surface: 94.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.