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CHEMDIV-ZINC05139780

 MMsINC code: MMs00991406
Type: Neutral
Formula: C11H13N5O
SMILES:   O=C1N(C=Nc2n(ncc12)C(C)(C)C)CC#N
InChI:   InChI=1/C11H13N5O/c1-11(2,3)16-9-8(6-14-16)10(17)15(5-4-12)7-13-9/h6-7H,5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.259 g/mol  logS: -1.98205  SlogP: 1.58878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10421  Sterimol/B1: 2.53464  Sterimol/B2: 2.70963  Sterimol/B3: 4.83064
  Sterimol/B4: 6.10487  Sterimol/L: 13.2104 
 
 Surface and Volume Properties
  Accessible surface: 441.255  Positive charged surface: 291.806  Negative charged surface: 149.449  Volume: 220.125
  Hydrophobic surface: 233.782  Hydrophilic surface: 207.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.