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CHEMBRIDGE-ZINC01056436

 MMsINC code: MMs00654971
Type: Neutral
Formula: C11H11N3O2
SMILES:   o1nc(C)c(C(=O)Nc2cccnc2)c1C
InChI:   InChI=1/C11H11N3O2/c1-7-10(8(2)16-14-7)11(15)13-9-4-3-5-12-6-9/h3-6H,1-2H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -1.36986  SlogP: 1.93874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981172  Sterimol/B1: 1.99931  Sterimol/B2: 2.76675  Sterimol/B3: 3.94983
  Sterimol/B4: 7.0759  Sterimol/L: 12.9503 
 
 Surface and Volume Properties
  Accessible surface: 429.786  Positive charged surface: 262.863  Negative charged surface: 166.923  Volume: 202.625
  Hydrophobic surface: 353.103  Hydrophilic surface: 76.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.