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PUBCHEM-ZINC05697973

 MMsINC code: MMs03352037
Type: Neutral
Formula: C11H13N5O
SMILES:   O=C(\N=C\N(C)C)C=1C=Nc2n(nc(c2)C)C=1
InChI:   InChI=1/C11H13N5O/c1-8-4-10-12-5-9(6-16(10)14-8)11(17)13-7-15(2)3/h4-7H,1-3H3/b13-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.259 g/mol  logS: -1.37236  SlogP: 0.86482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0088073  Sterimol/B1: 2.512  Sterimol/B2: 2.51393  Sterimol/B3: 3.73711
  Sterimol/B4: 3.80007  Sterimol/L: 16.0714 
 
 Surface and Volume Properties
  Accessible surface: 468.732  Positive charged surface: 332.305  Negative charged surface: 136.427  Volume: 223.25
  Hydrophobic surface: 353.357  Hydrophilic surface: 115.375
 
 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.