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APOLLO-ZINC00163654

 MMsINC code: MMs00047255
Type: Neutral
Formula: C10H11N5O
SMILES:   O=C1N(N)C(=NN=C1C)Nc1ccccc1
InChI:   InChI=1/C10H11N5O/c1-7-9(16)15(11)10(14-13-7)12-8-5-3-2-4-6-8/h2-6H,11H2,1H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.232 g/mol  logS: -2.58444  SlogP: 0.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036607  Sterimol/B1: 2.50026  Sterimol/B2: 2.52658  Sterimol/B3: 3.05394
  Sterimol/B4: 6.21538  Sterimol/L: 12.9872 
 
 Surface and Volume Properties
  Accessible surface: 415.408  Positive charged surface: 245.85  Negative charged surface: 169.558  Volume: 198.875
  Hydrophobic surface: 268.506  Hydrophilic surface: 146.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.