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CHEMDIV-ZINC00236027

 MMsINC code: MMs00844918
Type: Neutral
Formula: C11H13N3O2
SMILES:   O(CCn1ncnc1)c1cc(OC)ccc1
InChI:   InChI=1/C11H13N3O2/c1-15-10-3-2-4-11(7-10)16-6-5-14-9-12-8-13-14/h2-4,7-9H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -1.77249  SlogP: 1.6321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236923  Sterimol/B1: 2.76449  Sterimol/B2: 2.99452  Sterimol/B3: 3.2944
  Sterimol/B4: 4.54264  Sterimol/L: 15.6599 
 
 Surface and Volume Properties
  Accessible surface: 458.552  Positive charged surface: 343.728  Negative charged surface: 114.824  Volume: 212.25
  Hydrophobic surface: 368.411  Hydrophilic surface: 90.141
 
 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.