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PUBCHEM-ZINC05482241

 MMsINC code: MMs03282160
Type: Neutral
Formula: C11H15N5O
SMILES:   O1Cc2[nH]c3ncnc(NN)c3c2CC1(C)C
InChI:   InChI=1/C11H15N5O/c1-11(2)3-6-7(4-17-11)15-9-8(6)10(16-12)14-5-13-9/h5H,3-4,12H2,1-2H3,(H2,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.275 g/mol  logS: -2.93418  SlogP: 1.36117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895845  Sterimol/B1: 2.54833  Sterimol/B2: 3.39999  Sterimol/B3: 3.95746
  Sterimol/B4: 6.35754  Sterimol/L: 12.217 
 
 Surface and Volume Properties
  Accessible surface: 429.692  Positive charged surface: 324.571  Negative charged surface: 99.8384  Volume: 217.125
  Hydrophobic surface: 188.808  Hydrophilic surface: 240.884
 
 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.